☆ 4.5 Article

Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde

HELIYON (2021)

获取全文
添加到收藏夹

期刊

HELIYON
卷 7, 期 7, 页码 -

出版社

ELSEVIER SCI LTD
DOI: 10.1016/j.heliyon.2021.e07529

关键词

Vibrational spectra; DFT; NBO; NLO; Molecular docking

类别

Multidisciplinary Sciences

向作者/读者索取更多资源

Protocol

社区支持

Reagent

社区支持

The quantum mechanical density functional theory (DFT) approach was employed to analyze the vibrational spectroscopy of 2-chloroquinoline-3-carboxaldehyde, comparing the findings with experimental results. Various analyses were used to study the molecular structure, chemical reactivity, charge distribution, as well as the biological functions of the compound. Multiple properties and interactions were calculated to gain insights into the compound's behavior and potential applications.
The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. B3LYP with the 6-311++ G (d, p) basis set produces the optimized molecular structure and vibrational assignments. The charge delocalization and hyper conjugative interactions were studied using NBO analysis. Fukui functions were used to determine the chemical reactivity of the examined molecule. The linear polarizability, first order polarizability, NLO and Thermodynamic properties are calculated. Additionally, Molecular electrostatic potential (MEP) and HOMO-LUMO are reported. Multi wavefunction analysis like ELF (Electron Localization Function) and LOL (Localized Orbital Locator) are analyzed. For the headline compound, druglikeness properties were examined. Molecular docking analysis on the examined molecule are done to understand the biological functions of the headline molecule and the minimum binding energy, hydrogen bond interactions, are analyzed.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.5
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Chemistry, Physical

Quantum computational, spectroscopic, topological investigations and molecular docking studies on piperazine derivatives: A comparative study on Ethyl, Benzene and Furan sulfonyl Piperazine

M. Malar Wezhli, P. Balamurugan, K. Raju, S. Sevvanthi, Ahmad Irfan, Saleem Javed, S. Muthu

Summary: The spectroscopic and topological behavior of Ethyl sulfonyl piperazine (ESP), Benzene sulfonyl piperaine (BSP), and Furan sulfonyl pipierazine (FSP), which are heterocyclic aromatic compounds, were compared. Their structures were optimized and geometric parameters were obtained using DFT/B3LYP with the basis set 6-311 ++G(d,p). Vibrational modes and functional groups of these compounds were determined using FTIR and FT-Raman spectroscopic techniques. The electronic effects were compared using the frontier molecular orbital theory carried out by Gaussian 09 program. The topological survey of ESP, BSP, and FSP was analyzed using the Electron localization function (ELF), Local orbital locator (LOL), Electrostatic potential (ESP), and Total Density of states (TDOS) with the help of a multi-wave function analyzer 3.6. The viability of these compounds as drug candidates was determined by calculating ADME parameters. Molecular docking experiments of ESP, BSP, and FSP were performed with PDB ID'S 4UGC, 5ZBH, and 6UP8.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹
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)

添加到收藏夹
Article Chemistry, Physical

Synthesis, solvent polarity(polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one

V. S. Jeba Reeda, V. Bena Jothy, Mohd Asif, Malik Nasibullah, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu

Summary: The biological potential of isatin compounds, especially a synthetic compound called 3CF4I, has attracted the attention of chemists. Experimental and computational studies were conducted to investigate the properties of 3CF4I in different solvents. The compound's stability, spectroscopic features, and interactions with proteins were evaluated, and its potential for anticancer and antimicrobial applications were examined. Molecular dynamics simulations were also performed to explore the stability of the compound.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

The chemical reactivity and antimalarial investigation of crystal structure (2E)-3-(biphenyl-4-yl)-1-(4-chlorophenyl)prop-2-en-1-one and hydroxyphenyl, nitrophenyl substituted chalcone derivative molecules

A. Thamarai, M. Raja, S. Sakthivel, S. Kumaran, S. Muthu, B. Narayana, P. Ramesh, S. Sevvanthi, Saleem Javed, B. Nagaraja Naick, Ahmad Irfan

Summary: In this study, a chlorophenyl substituted chalcone derivative molecule, BCPO, was synthesized and characterized using spectroscopic techniques. The molecular structures of BCPO and its derivatives, BHPO and BNPO, were optimized, and their vibration frequencies were compared with experimental data. The molecular reactivity and properties of BCPO, BHPO, and BNPO were investigated using various computational methods. The antimalarial activities of these molecules were also evaluated using molecular docking analysis.

JOURNAL OF MOLECULAR STRUCTURE (2023)

添加到收藏夹
Article Chemistry, Multidisciplinary

Electronic, intermolecular, quantum computational investigations, molecular docking and simulation studies of the potent antiviral drug EIDD-2801

R. Niranjana Devi, P. Pounraj, S. Birendra Kumar, A. Saral, J. Kileyoba Vinnarasi, C. Vivek, P. Parasuraman, Ahmad Irfan, S. Muthu

Summary: This work analyzes the molecular structure, spectroscopic properties, reduced density gradient, topological properties, atomic charges, Lipinski rule, natural bond orbital analysis, docking and molecular dynamics simulation of the potent antiviral drug EIDD-2801 for effective treatment against COVID-19. Various analysis techniques such as AIM, Mulliken and NBO are used to understand the intramolecular charge distribution and non-covalent interactions. Topological properties provide comprehensive information about bond strengths and critical points. Global reactivity descriptors and Lipinski rule contribute to understanding molecular reactivity and site selectivity. Electrostatic potentials help to identify potential interaction sites. Molecular docking and dynamics simulations provide insights into ligand-protein interactions.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2023)

添加到收藏夹
Article Chemistry, Physical

Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide-A potential antioxidant

M. Sumithra, N. Sundaraganesan, R. Rajesh, V. Ilangovan, Ahmad Irfan, S. Muthu

Summary: Quantum-level theoretical studies utilizing density functional theory and spectral methods have been conducted on the chemical 2,2-Dimethyl-N-pyridine-4-yl-propionamide (2DNP4YP). The equilibrium geometry, molecular components, atom bonding, and vibrational frequencies were computed using density functional theory. Various analyses were performed to determine inter and intramolecular charge transfer, including the Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital study. The TD-DFT technique, combined with solvents and a simulated UV-Vis spectrum, revealed the absorption characteristics of 2DNP4YP.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2023)

添加到收藏夹
Article Chemistry, Physical

Electron acceptor, excitation energies, oscillatory strength, spectroscopic and solvent effects on 5-amino-4,6-dichloro-2-(propylthio) pyrimidine- anticancer agent

M. Sumithra, N. Sundaraganesan, R. Rajesh, V. Vetrivelan, V. Ilangovan, Saleem Javed, S. Muthu

Summary: The characteristics of Five-amino-4,6-dichloro-2-(propylthio) pyrimidine (5ADCPP) were studied using theoretical vibrational spectroscopic techniques. Various spectroscopy methods, such as FT-IR, FT-Raman, and UV-Visible, were employed. Density functional theory (DFT) was used to analyze Raman scattering, infrared penetration intensities, vibrational modes, and geometric figures of 5ADCPP. The molecule exhibited an excellent shift in charge and demonstrated excellent nonlinear optical properties.

CHEMICAL PHYSICS IMPACT (2023)

添加到收藏夹
Article Chemistry, Physical

Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E - A marine alkaloid with potent liver cancer inhibition

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

Summary: This study utilized the density functional theory (DFT) technique to conduct theoretical research on the Rigidin E molecule, and evaluated its biological properties in silico. The results showed that the properties of the Rigidin E compound gradually changed when subjected to solvation in polar solvents, with methanol exhibiting the highest band gap value. Additionally, the Rigidin E molecule exhibited powerful nonlinear optical potential in aqueous medium and showed low binding affinity to select liver cancer targets.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile: Anti depressant agent

J. N. Cheerlin Mishma, V. Bena Jothy, Ahmad Irfan, B. Narayana, S. Muthu

Summary: 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile (DMABAM) has been investigated for its structural, spectroscopic, reactivity, and in silico antidepressant action. The amino derivative was synthesized and studied using DFT, and predicted vibration wave numbers were compared with experimental findings. Solvents had a significant impact on the compound's properties and molecular reactivity. The electronic properties of solvents and their polarity were found to be closely related. Molecular docking and analysis suggested potential antidepressant activity for 2-Amino-3-(((E)-4-(dimethylamino) benzylidene) amino) maleonitrile.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Solvent role in electronic energies, experimental vibrational studies, surface and biological analysis of Ethyl Gallate: In-vitro cytotoxicity assay

B. Aysha Rifana, Johanan Christian Prasana, Naiyf S. Alharbi, Ghulam Abbas, S. Muthu

Summary: Ethyl Gallate is a phytochemical molecule found in maprange mango seeds that has significant biological effects, including anti-autoimmune behavior. The study provides insights into the molecular structure and biological activity of Ethyl Gallate, and explores its potential association with the discovery of rheumatoid arthritis medication.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Experimental, computational investigations and biological evaluation on 1-(3-acetamidophenyl)-5-mercaptotetrazole-cytotoxicity MTT assay

Dona Benny, Johanan Christian Prasana, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: This research involves experimental, computational, and biological evaluations of a tetrazole derivative. The compound shows potential as an anticonvulsant without causing toxicity.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Effect of solvent role in electronic properties, band gap, electron injection barrier, charge transport nature, topology studies (ELF, LOL, RDG), and optical properties of azoles for multifunctional applications

Ahmad Irfan, Mohamed Hussien, Aijaz Rasool Chaudhry, Muhammad Abdul Qayyum, Abdullah G. Al-Sehemi, S. Selvakumari, S. Muthu

Summary: The ground state geometries of oxazole compounds were optimized using Density functional theory, and compared with X-ray crystallographic information. The charge transport nature, wave functional properties, optical and electronic properties of the oxazoles were explored. The computed geometric parameters are in agreement with experimental data, and intra-molecular charge transfer was observed in the studied compounds.

JOURNAL OF MOLECULAR LIQUIDS (2023)

添加到收藏夹
Article Chemistry, Physical

Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity

K. Parveen Begaum, T. Prabhu, M. Thirunavukkarasu, P. Sangeetha, Saleem Javed, Jamal M. Khaled, Ghulam Abbas, S. Muthu

Summary: This study aims to investigate the global minimum energy structure of anti-blood cancer drug 4-(Bis (2-chloroethyl)amino)-L-phenylalanine (4B2CA-LPA) using functionalized density functional theory (DFT) calculations and examine the geometries and topological features of covalent and non-covalent interactions. The study also explores new non-covalent attraction forces in this molecule and analyzes electrostatic potential variation and global reactive descriptor energy variations in the solvation phases. Furthermore, the study evaluates the electronic excitations and optical properties of 4B2CA-LPA in liquids.

CHEMICAL PHYSICS IMPACT (2023)

添加到收藏夹
Article Chemistry, Physical

Quantum Computational, Molecular structure interaction, Bonding, Spectral and Hiershfeld surface analysis of-2-deoxy-2-[[(methylnitrosoamino)carbonyl] amino]-D-glucose-Anti-Hematologic cancer agent.

K. Vedhapriya, G. Balaji, S. Sakthivel, Saleem Javed, M. Thirunavukkarasu, S. Muthu

Summary: This theoretical study investigated the optimized structure, vibrational assignments, charge distribution, and chemical reactivity of the compound 2DMNCAG. The absorption spectra and molecular interactions were computationally evaluated, and the chemical shifts were estimated using nuclear magnetic resonance spectroscopy. The protein-ligand binding with specific proteins was simulated using the AUTODOCK program.

CHEMICAL PHYSICS IMPACT (2023)

添加到收藏夹
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)

添加到收藏夹
暂无数据
研讨会 海报 问题 讨论圈 基金 期刊 论文 科研社交 资讯集成 审稿人 关于我们 常见问题 移动App 隐私条款 使用条款
© Peeref 2019-2024. All rights reserved.