Article
Chemistry, Physical
Ghazala Khanum, Aysha Fatima, Nazia Siddiqui, D. D. Agarwal, R. J. Butcher, Sanjay Kumar Srivastava, Saleem Javed
Summary: 2-amino-N-cyclopropyl-5-ethylthiophene-3-carboxamide (ACPETC) has been synthesized, characterized, and studied using various techniques including experimental methods and theoretical calculations, revealing the structure and properties of the compound.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Arun Sharma, Ghazala Khanum, Anuj Kumar, Aysha Fatima, Meenakshi Singh, Khamael M. Abualnaja, Khaled Althubeiti, S. Muthu, Nazia Siddiqui, Saleem Javed
Summary: Experimental and theoretical methods were used to analyze various aspects of 2Hydroxy-1-Naphthaldehyde. The study covered molecular geometry, vibrational frequencies, NMR and UV-visible spectra, nonlinear optical properties, and biological activity. The findings provided insights into the reactivity and potential bioactivity of the compound.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
K. Aarthi, Hemamalini Rajagopal, S. Muthu, B. Narayana, Fazilath Basha Asif, Ahmad Irfan, Saleem Javed
Summary: In this work, the molecular structure, electronic solvation, and wave functional studies are investigated. FT-IR and FT-Raman spectra of the MPPD compound were analyzed experimentally and using DFT tools. The vibrational wavenumbers, electronic properties, charge transfer properties, and NLO behavior were studied. Molecular docking with a viral protein was also performed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
P. R. Babila, E. S. Ashlin, R. P. Jebin, T. Suthan, G. Edwin Sheela
Summary: The molecular structure and vibrational spectra of 3, 4, 5-Trimethoxybenzaldehyde (TMB) were analyzed using the density functional theory (DFT) approach. The DFT calculations showed good agreement with the experimental spectra. The study also investigated the intramolecular charge transfer, second-order perturbation theory, and various other properties of TMB. Additionally, the antibacterial activity of benzaldehyde derivatives against Escherichia coli and Candida Sp. was studied, along with spectral and quantum chemical calculations.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
Mohamed S. Mohamed Ahmed, Ahmed E. M. Mekky, Sherif M. H. Sanad
Summary: The focus of this research was the synthesis of a new series of chromene-pyrazole hybrids through [3 + 2] cycloaddition reaction, and the regioselectivity of the reaction was investigated using DFT calculations. The results indicated that 4-aroylpyrazoles exhibited increased stability and preferred interaction with both TACs and ethylene derivatives compared to other possibilities.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
G. S. Fasiuddin, F. Liakath Ali Khan, S. Sakthivel, S. Muthu, Ahmad Irfan
Summary: In this study, a novel compound was synthesized and characterized. The chemical properties, antibacterial activity, and molecular docking of the compound were analyzed using experimental and theoretical methods.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
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)
Article
Chemistry, Organic
Bravanjalin E. Subi, D. Arul Dhas, S. Balachandran, I. Hubert Joe
Summary: The crystal structure of STZBA was characterized using XRD, and the intermolecular interactions were analyzed. Experimental spectra were compared with computational results, and the strength of interactions was explained using various analyses. The antimicrobial activity of STZBA was evaluated, and molecular docking analysis confirmed its bioactivity. Other properties, such as pharmacokinetics and toxicity, were also assessed.
POLYCYCLIC AROMATIC COMPOUNDS
(2023)
Article
Chemistry, Physical
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)
Article
Chemistry, Physical
Km Pooja, Aysha Fatima, Arun Sharma, Km Garima, Sandhya Savita, Mukesh Kumar, Indresh Verma, Nazia Siddiqui, Saleem Javed
Summary: In this study, the drug Fomepizole was investigated experimentally and theoretically. Theoretical calculations using Density Functional Theory (DFT) and Hirshfeld surface analysis were conducted to optimize and analyze the molecular structure, vibrational modes, and chemical activity. The analysis of electronic properties, intermolecular interactions, and drug-likeness was also performed.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Physics, Multidisciplinary
S. V. D. Nisha, I. Hubert Joe
Summary: In this study, the electronic and vibrational spectral features of the antiviral medication docosanol were examined using density functional theory simulations. Experimental spectra were compared with theoretically computed values, and various reactivity characteristics were determined. The results provide insights into the stability and interactions of docosanol with antimicrobial and anticancer proteins.
BRAZILIAN JOURNAL OF PHYSICS
(2022)
Article
Chemistry, Physical
M. Vimala, S. Stella Mary, R. Ramalakshmi, S. Muthu, Ahmad Irfan
Summary: In this study, geometrical parameters and vibrational analysis of N-BOC-Piperidine-4-Carboxylic acid were computed using various theoretical methods. The investigation also included changes in electronic properties, molecular bonding interactions, global descriptors, and NLO parameters. Visualization techniques were used to show the distribution of electron density in the molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Agriculture, Multidisciplinary
Letian Zhang, Wende Wu, Zhong Li, Xiaoyong Xu
Summary: The conformational restriction switch concept is used to optimize the structure of pharmaceuticals, resulting in derivatives with satisfactory antifungal activity. Compound A21 exhibited comparable or even higher antifungal activity than fluxapyroxad and boscalid. Compound A20 showed good inhibitory activity against porcine SDH and had considerable potency compared with fluxapyroxad. The effects of substituent hindrance, electrostatic property, hydrophobicity, and hydrogen-bond fields on structure-activity relationships were elaborated using reliable models. The scaffold of 1-aminocyclobutanecarboxylic acid derivatives can be used as a lead for discovering new succinate dehydrogenase inhibitors.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Carmen Judith Gutierrez-Garcia, Jael Madai Ambriz-Torres, Jose de Jesus Contreras-Navarrete, Francisco Gabriel Granados-Martinez, Diana Litzajaya Garcia-Ruiz, Leandro Garcia-Gonzalez, Luis Zamora-Peredo, Luis Fernando Ortega-Varela, Arlette Richaud, Francisco Mendez, Lada Domratcheva-Lvova
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2019)
Article
Engineering, Electrical & Electronic
J. M. Ambriz-Torres, C. J. Gutierrez-Garcia, D. L. Garcia-Ruiz, J. J. Contreras-Navarrete, F. G. Granados-Martinez, N. Flores-Ramirez, M. L. Mondragon-Sanchez, L. Garcia-Gonzalez, L. Zamora-Peredo, O. Hernandez-Cristobar, F. Mendez, L. Domratcheva-Lvova
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2020)
Article
Engineering, Electrical & Electronic
Francisco Gabriel Granados-Martinez, Diana Litzajaya Garcia-Ruiz, Jose de Jesus Contreras-Navarrete, Jael Madai Ambriz-Torres, Carmen Judith Gutierrez-Garcia, Nelly Flores-Ramirez, Arlette Richaud, Francisco Mendez, Bertha Aguilar, Orlando Hernandez-Cristobal, Lada Domratcheva-Lvova
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2020)
Article
Biochemistry & Molecular Biology
Jorge A. Amador-Balderas, Michael-Adan Martinez-Sanchez, Ramses E. Ramirez, Francisco Mendez, Francisco J. Melendez
Article
Chemistry, Organic
Abelardo Gutierrez-Hernandez, Arlette Richaud, Luis Chacon-Garcia, Carlos J. Cortes-Garcia, Francisco Mendez, Claudia Araceli Contreras-Celedon
Summary: DESs are considered as the organic reaction medium of the century, with the need for experimental and theoretical studies to provide more information. This article demonstrates a systematic study on the impact of DES in chemical reactions to obtain specific derivatives, showing that the reactions are exothermic and driven by enthalpy.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Arlette Richaud, Francisco Mendez, Norah Barba-Behrens, Pierre Florian, Omar N. Medina-Campos, Jose Pedraza-Chaverri
Summary: Experimental evaluation showed that the scavenging activity of three copper coordination compounds on superoxide anion radicals followed the order [Cu(C4H6N2)4(NO3)2] > [Cu(C4H6N2)4Br2] > [Cu(C4H6N2)4Cl2]. The electron-deficient character of Cu(II) was identified as the key index for this scavenging activity, which is modulated by the electron-releasing effect of the counteranion on the coordination compound.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemistry & Molecular Biology
Maria de los Angeles Zermeno-Macias, Marco Martin Gonzalez-Chavez, Francisco Mendez, Arlette Richaud, Rodolfo Gonzalez-Chavez, Luis Enrique Ojeda-Fuentes, Perla del Carmen Nino-Moreno, Roberto Martinez
Summary: The study indicates that aromaticity plays an important role in molecular design, and the use of nucleus-independent chemical shifts (NICS) is an effective criterion for evaluating the antifungal activity of indol-4-ones. A linear regression analysis showed a significant relationship between NICS and antifungal activity, with varying effects on different series of compounds. Furthermore, the validity of the equations was confirmed through the synthesis and testing of benzofuran-4-ones, supporting the utility of NICS in the molecular design of compounds with antifungal activity.
Article
Chemistry, Physical
Nadia B. Haro-Mares, Juan C. Meza-Contreras, Fernando A. Lopez-Dellamary, Arlette Richaud, Francisco Mendez, Brenda G. Curiel-Olague, Gerd Buntkowsky, Ricardo Manriquez-Gonzalez
Summary: This study successfully achieved the zwitterion functionalization of cellulose with lysine in a two-step synthesis process, confirmed by characterization techniques. The modified cellulose showed enhanced dye adsorption properties and significantly increased catalytic efficiency after laccase immobilization.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Arlette Richaud, Maria J. Lopez, Martha Mojica, Julio A. Alonso, Francisco Mendez