☆ 4.6 Article

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

JOURNAL OF MOLECULAR STRUCTURE (2018)

Journal

JOURNAL OF MOLECULAR STRUCTURE

Volume 1156, Issue -, Pages 645-656

Publisher

ELSEVIER

DOI: 10.1016/j.molstruc.2017.12.024

Keywords

DFT; FTIR; FT-Raman; NBO; NLO; MEP; HOMO-LUMO; Docking

Categories

Chemistry, Physical

Ask authors/readers for more resources

Protocol

Community support

Reagent

Community support

Abstract

Experimental and theoretical studies on the optimized geometrical structure, electronic and vibrational characteristics of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid are presented employing B3LYP/6-311++G (d,p) basis set. Simulated FT-IR and FT-Raman spectra were in concurrence with the observed spectra attained in a spectral range of FT-IR (4000 - 400 cm(-1)) and FT-Raman (4000 - 100 cm(-1)). Quantum chemical calculations and the comprehensive vibrational assignments of wavenumbers of the optimized geometry using Potential Energy Distribution (PED) were calculated with scaled quantum mechanics. The infrared intensities and Raman intensities of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid were reported. Frontier molecular orbital analysis and reactivity parameters were calculated. Molecular Electrostatic Potential (MEP), Natural Bond Orbital (NBO) analysis, Non Linear Optical (NLO) behavior and thermodynamic properties were studied. In addition, the Mulliken charge distribution and Fukui function were analyzed. Molecular docking was used to dock in the title molecule into the active site of the protein 5L9B which belongs to the class of proteins exhibiting the property as a HIF1A (Hypoxia-inducible factor 1-alpha) expression inhibitor and the minimum binding energy was detected to be -6.2 kcal/mol. (C) 2017 Elsevier B.V. All rights reserved.

Authors

I am an author on this paper

Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6

Not enough ratings

Secondary Ratings

Novelty

-

Significance

-

Scientific rigor

-

Rate this paper

Recommended

Article Biochemistry & Molecular Biology

Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Ahmed M. Deghady, Rageh K. Hussein, Abdulrahman G. Alhamzani, Abeer Mera

Summary: This study conducted a descriptive investigation on 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one compound using density functional theory, revealing its high chemical reactivity and antibacterial activity through quantum chemical parameters and molecular docking. The optimized molecular structure and computed vibrational frequencies were validated with experimental data, showing a significant role of the carbonyl group in the molecule's strong antibacterial activity.

MOLECULES (2021)

Add to Collection

Article Chemistry, Physical

Solvent impact on electronic, photochemical, molecular structure, topology studies, and the antihistamine activity of 2-(2-Benzylphenoxy)-N, N-dimethylethanamine

P. Swarnamughi, M. Kumar, P. Manikandan, S. Chithra, A. Jeelani, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: In this study, Density Functional Theory (DFT) was used to analyze the molecular structure of 2-(2Benzylphenoxy)-N, N-dimethylethanamine (2BNDA). The electronic properties, charge transfer mechanism, chemically active regions, and anti-histamine activity of the title compound were investigated using various methods such as UV-Vis, HOMO-LUMO, Fukui function analysis, and molecular docking.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Biochemistry & Molecular Biology

Synthesis, crystallization, XRD, Hirshfeld surface, vibrational spectra, and quantum chemical studies and Computational investigation of Caffeinium bisulfate: a new noncentrosymmetric form

Ramasamy Anitha, Rajaram Sangeetha, Ephrem Arockia Jeya Yasmi Prabha, Jeyachandran Sangavi, Kulanthaivel Langeswaran

Summary: Caffienium bisulfate crystals were grown using solution growth technique, with vibrational spectra analyzed by FT-IR and FT-Raman spectroscopy. X-ray diffraction study revealed the crystal packing structure formed by hydrogen bonds, and interactions between anions and cations through various motifs were observed. The geometric optimization of molecules and analysis of vibrational spectra showed good correlation between theoretical and experimental results, with insights into biological activities and computational methods applied for bioinformatics analysis of the material.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Add to Collection

Article Chemistry, Physical

Solvent -solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo[1,2-?]pyridine

S. Selvakumari, Ahmad Irfan, S. Muthu

Summary: Theoretical studies on 6-Bromo-7-methylimidazo[1,2-a] pyridine were conducted using density functional theory. The molecular geometry and optimal structure of the compound were computed. Various properties such as bonding sites, weak interactions, and electronic properties were investigated using multiwave function analysis, ELF, LOL, RDG, NLO predictions, orbital HOMO-LUMO investigations, and MEP findings. The compound was also analyzed in different solvents and its biological properties, as well as its interactions with target proteins, were evaluated.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2'-3H-1,3-benzothiazole]-2-one

Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Ahmad Irfan, A. Jeelani

Summary: This study utilizes density functional theory to investigate the structure and properties of spiro[1H-indole-3,2'-3H-1,3-benzothiazole]-2-one. The research includes calculations and analysis on molecular geometry, topological studies, solvation effects, natural bond orbital calculations, pharmacological evaluation, and molecular docking.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Add to Collection

Article Chemistry, Physical

Evaluation of electronic properties in different solvents, spectroscopic exposition (FT-IR, FT-Raman), and molecular docking studies of 5-Chloro-2-hydroxypyridine - insulysin inhibitor

S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, A. Saral

Summary: In this study, the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine were investigated using the B3LYP method with 6-311++G (d, p) basis set. Various molecular properties such as FT-IR and FT-Raman spectra, interaction energy, and electron density were analyzed. Additionally, drug likeness, environmental toxicity properties, and molecular docking were conducted to assess the compound's properties.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Add to Collection

Article Chemistry, Physical

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic acid

S. Selvakumari, Krishna Murthy Potla, D. Shanthi, Ahmad Irfan, S. Muthu

Summary: In this study, the aromatic molecule imidazo[1,2-a]pyridine-8-carboxylic acid was examined using the DFT approach. The solvation effects, structural characterization, and biological characteristics of the molecule were discussed. Computational methods such as NBO and NLO were used to determine its stability and optical properties, and molecular docking studies suggested its potential as an anti-inflammatory drug.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Spectroscopy

Vibrational spectroscopic analysis of 2, 3:4,5-Bis-O-(1-methylethylidene) beta-D-fructopyranose Sulfamate(Topiramate) by density functional method

I. Monica Chandramalar, V. P. Subhasini

Summary: In this study, the spectroscopic properties of Topiramate were investigated and analyzed using FT-IR, FT-Raman, FT-NMR, and UV-visible techniques. The results showed that Topiramate is a stable and effective drug for treating alcohol dependence. Theoretical calculations were conducted to compare the calculated vibrational frequencies with the experimental values, and good agreement was found. The molecule also showed potential for microscopic nonlinear optical behavior.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2023)

Add to Collection

Article Chemistry, Physical

Electronic properties (in different solvents), spectroscopic progression and evaluation on 4-morpholinepropane sulfonic acid along with molecular docking analysis

P. Sangeetha, S. Mullainathan, S. Muthu, Ahmad Irfan, S. Sevvanthi, Fazilath Basha Asif

Summary: Spectroscopic analysis was conducted on the molecule 4-Morpholinepropane sulfonic Acid (4MPSA), using methods such as DFT, IR, Raman, and UV-vis spectra. The study examined the molecular structure, vibrational spectrum, electronic transitions, charge transfer, and various properties such as Molecular Electrostatic Potential and drug likeness. Molecular docking study was also utilized to investigate the biological behavior of the molecule.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Add to Collection

Article Chemistry, Physical

Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N′-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide

A. Jeelani, S. Muthu, B. Narayana

Summary: The study presented an integrated experimental and theoretical investigation on the molecular structure and FT-IR, FT-Raman, NMR spectra of the title compound using Density Functional Theory (DFT) approach. The correlation between experimental and calculated data was satisfactory, with additional calculations on stabilization energy, Hyperconjugation, and reactive sites within the molecule. Nonlinear optical effects, hyperpolarizability, molecular docking activities, and bioactivity parameters were also analyzed to design a new molecule with good pharmacological profile.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Structural and vibrational spectral contributions to the nonlinear optical properties of 2-Amino-3-nitropyridinium 4-hydroxybenzenesulfonate: A DFT study

P. V. Sreelaja, C. Ravikumar

Summary: Theoretical studies were conducted on the molecular geometry, vibrational spectra, and electronic properties of the compound, 2-amino-3-nitropyridinium 4-hydroxybenzenesulfonate. Various aspects such as stability, charge transfer, and nonlinear optical properties were investigated, providing insights into the compound's behavior at the molecular level.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Add to Collection

Article Chemistry, Physical

Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine

G. Vijayakumari, N. Iyandurai, A. Thamarai, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: This study used spectral data analysis and density functional theory simulation to explore the impact of the compound on biology and medicine, and found that clemastine is the most effective anti-allergic drug for use in contemporary therapeutic targets.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Theoretical investigations on structural, spectral, NBO, NLO and topology exploration (AIM, ELF, LOL, RDG) of piperazine-2,5-dione oxalic acid monohydrate

Adlin D. Steffy, D. Arul Dhas, I. Hubert Joe, S. Balachandran

Summary: This study investigates the structural stability and nonlinear optical activity of PDOAH using quantum chemical computational techniques. The study determines the optimized molecular structure and vibrational wavenumbers, analyzes their corresponding properties, identifies charge transfer interactions and reactivity sites, and evaluates the nonlinearity of PDOAH compared to urea.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

Fazilath A. Basha, F. Liakath Ali Khan, S. Muthu, M. Raja

Summary: This study investigates the structural, wavefunctional, electronic, and charge transfer properties of 8-Quinolinesulfonamide using DFT tools, including the analysis of monomer and dimer forms. Calculated energies of HOMO and LUMO represent electron excitation properties, while MEP analysis identifies electrophilic and nucleophilic sites. Spectroscopic wavenumbers, UV-Visible spectrum, natural bond orbital analysis, as well as druglikeness and molecular docking studies were also conducted.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Add to Collection

Article Chemistry, Physical

Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral drug agent

M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, R. Niranjana Devi, Ahmad Irfan

Summary: This study probes various parameters and properties of the moroxydine molecule using computational methods, including geometrical properties, spectroscopy, energy gaps, molecular interactions, and drug likeness. Furthermore, molecular docking study is conducted to explore its antiviral activity.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Experimental spectral investigations for structural, electronic, topological properties and molecular docking studies of 2-cyclohexylidene hydrazine carbaxamide

Rubarani P. Gangadharan, A. Saral, R. Niranjana Devi, Ahmad Irfan, S. Muthu

Summary: In this study, the compound 2-cyclohexylidene hydrazine carbaxamide (2CHHC) was investigated using computational analyses based on DFT. The molecular structure and geometry were evaluated, and the FT-IR and FT-Raman spectra of 2CHHC were obtained. Topographic characteristics, donor-acceptor interactions, electron density quantification, and intermolecular interactions were analyzed. The reactivity premises and optimal ligand protein interactions of 2CHHC were also studied.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Synthesis, structural and theoretical investigations on 3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-pheny lpropyl]-2,5-dimethylphenyl}methyl)-2-phenylpropanedioate

K. M. Sateesha, Mahesha, Mussuvir Pasha, Mallikarjunagouda B. Patil, V. Vetrivelan, A. Saral, S. Muthu, Saleem Javed, N. K. Lokanath, M. K. Amshumali

Summary: This study focuses on the synthesis and evaluation of pharmacological activity of bioactive ester derivatives. A novel compound was successfully synthesized and analyzed using elemental analysis, mass spectroscopy, FT-IR, and NMR spectroscopy. X-ray diffraction examination revealed its molecular structure and the presence of inversion center. Crystallographic and computational chemistry technologies were used to examine the interactions among inversion-related dimers. Molecular docking experiments demonstrated the compound's interaction with Antieczematic proteins and protein-ligand interactions.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach - An antiviral agent

M. Sumithra, N. Sundaraganesan, K. Venkata Prasad, R. Rajesh, V. Vetrivelan, V. Ilangovan, Ahmad Irfan, S. Muthu

Summary: The density functional theory (DFT) is applied to analyze the 5-acetyl-thiophene-2-carboxylic acid (5AT2CA), determining its optimal structure and various physical, chemical, and biological characteristics using the B3LYP technique and 6-311++G(d,p) basis set. The study employs AIM to determine binding energies and ellipticity, NBO analysis to investigate energy exchanges, HOMO-LUMO values and electronic parameters for stability, MEP and Fukui function for reactive regions, and TD-DFT technique for electronic transitions using UV-Vis spectrum. The molecule's NLO, temperature effects, drug-likeness, and bioactivity are also studied using different methods.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2023)

Add to Collection

Article Multidisciplinary Sciences

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)

R. Sravanthi, S. Mahalakshmi, V. Vetrivelan, Ahmad Irfan, S. Muthu

Summary: The interactions of Methyl nicotinate with copper selenide and zinc selenide clusters were examined using the DFT B3LYP-LAND2DZ technique. Reactive sites were determined using ESP maps and Fukui data. Energy variations between HOMO and LUMO were utilized for calculating various energy parameters. The topology of the molecule was investigated using Atoms in Molecules and ELF maps. The existence of non-covalent zones in the molecule was determined using the Interaction Region Indicator. Theoretical determination of electronic transition and properties was obtained through UV-Vis spectrum and DOS graphs. The adsorption of copper selenide and zinc selenide clusters on Methyl nicotinate was explored using adsorption energy and theoretical SERS spectra. Pharmacological investigations confirmed the non-toxicity of the compound. The compound's antiviral efficacy against HIV and Omicron was demonstrated through protein-ligand docking.

HELIYON (2023)

Add to Collection

Article Chemistry, Physical

Molecular structure, electronic, structural, topological analyses with solvents (water, chloroform, acetone and benzene) based on IEFPCM investigation and Hirshfeld analysis on 2-acetyl pyridine

M. Vennila, S. Muthu, A. Senthil, T. Bharanidharan, M. Malar Wezhli, Jamal M. Khaled, Ghulam Abbas, Shine Kadaikunnan

Summary: In this study, theoretical investigations of the molecule 2-Acetyl Pyridine were conducted using DFT technique. The spectral properties, energy gap, and chemical nature were analyzed in gas and solvent phases. The study showed that the molecule exhibited highest nonlinear optical behavior in water solvent and highest transition energy in benzene solvent.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Solvent impact on electronic, photochemical, molecular structure, topology studies, and the antihistamine activity of 2-(2-Benzylphenoxy)-N, N-dimethylethanamine

P. Swarnamughi, M. Kumar, P. Manikandan, S. Chithra, A. Jeelani, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: In this study, Density Functional Theory (DFT) was used to analyze the molecular structure of 2-(2Benzylphenoxy)-N, N-dimethylethanamine (2BNDA). The electronic properties, charge transfer mechanism, chemically active regions, and anti-histamine activity of the title compound were investigated using various methods such as UV-Vis, HOMO-LUMO, Fukui function analysis, and molecular docking.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile- anti depressant agent

S. Rekha, S. Tamilselvan, V. Vetrivelan, J. N. Cheerlin Mishma, Shine Kadaikunnan, Ghulam Abbas, S. Muthu

Summary: Density functional theory (DFT) is the most economical method for analyzing molecular structure, with applications in the study of vibrational spectrum in biological systems. In this study, DFT techniques were used to optimize and compute the skeletal parameters of 3-Methoxy phenyl acetonitrile (3MPAN), and HOMO and LUMO analytics were used to determine charge transfer within the molecule. The results showed that the substance under study has extraordinary non-linear optical (NLO) characteristics and potential as an anti-depressant medication.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives

Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Naiyf S. Alharbi, Ghulam Abbas

Summary: In this work, the structures, reactivities, and electronic and biological properties of several 3(2H)-furanone derivatives were investigated using DFT techniques. The results indicate that these molecules have potential pharmaceutical activity.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic acid

S. Selvakumari, Krishna Murthy Potla, D. Shanthi, Ahmad Irfan, S. Muthu

Summary: In this study, the aromatic molecule imidazo[1,2-a]pyridine-8-carboxylic acid was examined using the DFT approach. The solvation effects, structural characterization, and biological characteristics of the molecule were discussed. Computational methods such as NBO and NLO were used to determine its stability and optical properties, and molecular docking studies suggested its potential as an anti-inflammatory drug.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations

V. Vetrivelan, S. Sakthivel, S. Muthu, Abdulaziz A. Al-Saadi

Summary: First-principle calculations were performed to investigate the non-covalent interaction of procainamide molecules on silver-loaded and gold-loaded silica nanostructures. The results showed that PA had a higher affinity towards Ag-SiO2 than Au-SiO2 surfaces. The electronic properties of the nanostructures were altered upon absorption, making them potential drug delivery platforms.

RSC ADVANCES (2023)

Add to Collection

Article Chemistry, Physical

Structural, chemical reactivity, topological, electronic and spectroscopic (Raman, SERS and UV-Vis) and antiviral investigation of Furo [3,2-c] pyridine-2-carbaldehyde

R. Sravanthi, S. Mahalakshmi, V. Vetrivelan, S. Sakthivel, S. Kumaran, S. Muthu

Summary: This study focuses on the theoretical analysis of adsorption processes between Furo [3,2-c] pyridine-2-carbaldehyde and different bimetallic clusters. Various analytical methods are used to determine the properties, interactions, and stability of the molecule, as well as the absorption behavior and antiviral efficacy of the compound.

CHEMICAL PHYSICS IMPACT (2023)

Add to Collection

Article Chemistry, Physical

Synthesis, molecular structure, experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- silico and in vitro

K. Vedhapriya, G. Balaji, B. Dhiyaneshwari, S. Kumaran, B. Narayana, Suresh N. Kodlady, Shine Kadaikunnan, Ghulam Abbas, S. Muthu

Summary: In this study, a Schiff base compound DNPHMP was synthesized and characterized. The properties of DNPHMP were investigated using both computational and experimental methods. The results showed that DNPHMP exhibits anticancer activity.

JOURNAL OF MOLECULAR STRUCTURE (2023)

Add to Collection

Article Chemistry, Physical

Solvents performance, experimental spectral energies interactions, excitations energies, topological and electrophilic molecular interaction studies on 4?-(bromomethyl)-[1,1?-biphenyl]-2-carbonitrile- antiphobic disorder agent

G. Kanimozhi, S. Tamilselvan, Krishna Murthy Potla, J. N. Cheerlin Mishma, Feride Akman, M. Vimalan, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu

Summary: An organic chemical compound, 4 '-(bromomethyl)-[1,1 '-biphenyl]-2-carbonitrile, was synthesized and characterized experimentally and computationally. The geometry of the molecule was determined using computational approaches and compared with experimental results. The compound's vibration modes and functional groups were identified using FTIR and FT-Raman spectroscopic techniques. The electronic transitions and other properties of the compound were analyzed and compared between calculated and measured spectra. The compound also satisfied Lipinski's rule of five and was successfully docked to a protein using molecular docking.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Synthesis, characterization, pharmaceutical evaluation, molecular docking and DFT calculations of a novel drug (E)-5-bromo-3-(phenylimino) indolin-2-one

A. Herlin Shamina, V. Bena Jothy, Mohd Asif, Malik Nasibullah, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu

Summary: This article reports the one-pot synthesis of (E)-5-bromo-3-(phenylimino)indolin-2-one compound, and validates it using density functional theory. It also evaluates the compound's anticancer activity and demonstrates its antimicrobial properties through molecular docking. The article further analyzes the stability and properties of the compound in different solvents using experimental and theoretical data.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Molecular structure solvent-solute, electronic, topology and dynamics simulation studies on 2-[[1-(cyclopropyl methoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid- an effective CKD drug

P. Manikandan, M. Kumar, S. Chithra, A. Jeelani, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: This study analyzes the optimal structure and vibrational assignments of a new compound using the DFT method. Experimental and theoretical methods were employed to validate the results. The compound shows promising pharmacological properties and can be further investigated as a potential drug molecule.

JOURNAL OF MOLECULAR LIQUIDS (2023)

Add to Collection

Article Chemistry, Physical

Nine Cd2+ complexes containing 3,5-dimethylpyrazole and carboxylic acids: Synthesis, spectroscopic and crystallographic characterization

Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang

Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Investigation on photo-isomeric impurity of Roxadustat: Structure conformation, physicochemical characterization, interconversion feasibility and in vitro toxicological evaluation

Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana

Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Enhancing the optical, electrical, dielectric properties and antimicrobial activity of chitosan/gelatin incorporated with Co-doped ZnO nanoparticles: Nanocomposites for use in energy storage and food packaging

Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh

Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Unraveling non-covalent interactions in bis-chalcone: A crystallographic and theoretical studies

Ruchi Gaur

Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Hyaluronic acid drug conjugates for the treatment of skin hyperpigmentation

Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman

Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Molecular structures of eight hydrogen bond-mediated minoxidil adducts from different aryl acids

Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang

Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Nucleophilic transformation of 3-substituted-6,8-dimethylchromones with phenylhydrazine under various reaction conditions: Theoretical, spectroscopic characterization and in silico ADME studies

Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran

Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Synthesis, spectroscopic characterizations, DFT calculations and molecular docking studies of new quinoline-oxirane/piperidine/morpholine hybrids from quinoline gem-dicyanoepoxide

Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah

Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

A significantly fluorescence-enhanced probe for Al3+based on a new AIEgens Mn-based metal-organic frameworks

Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang

Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

One-pot cocrystallization of mononuclear and 1D cobalt(II) complexes based on flexible triclopyr and 2,2′-bipyridine coligands: Structural analyses, conformation comparison, non-covalent interactions and magnetic properties

Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang

Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Synthesis and characterization of supramolecular assembly probenecid cocrystal

Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang

Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Water soluble spiropyran for Hg2+sensing in water

Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa

Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Preparation and performance of superhydrophobic surfaces with low surface energy modified attapulgite

Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie

Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

One-pot synthesis of ligand-free highly active Pd catalyst supported on NiFe spinel oxide for Suzuki-Miyaura cross-coupling reaction

Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen

Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

Article Chemistry, Physical

Design, development and characterization of the Apremilast and Indomethacin coamorphous system

Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra

Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.

JOURNAL OF MOLECULAR STRUCTURE (2024)

Add to Collection

© Peeref 2019-2024. All rights reserved.