Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid

Divya, P.; Reeda, V.S. Jeba; Renuga, S.; Annapoorani, C. Devi; Jothy, V. Bena

doi:10.1016/j.molstruc.2024.139160

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2024.139160

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Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid

P. Divya,

V.S. Jeba Reeda,

S. Renuga

et al.

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Cited by 6 publications

References 51 publications

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Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

Fatima,

Siddiqui,

Saral

et al. 2024

ChemistrySelect

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An experimental and theoretical analysis of 2,6‐pyridinedimethanol (2,6‐PDM) is presented here. The DFT and B3LYP methods with a 6–311++G (d,p)basis set were applied to obtain theoretical results. The molecular structure of the monomer and dimer were enhanced. The estimated and measured geometrical characteristics and spectrum were analyzed and were demonstrated to be in close agreement with one another. MEP and Fukui functions gave details about reactive areas and charge distribution of the molecule. The techniques of the Hirshfeld method and fingerprint graphs were carried out to investigate the intermolecular relationship of crystalline surfaces. Docking studies were carried out on 1BX4, 2BBW, 2I6B, 4O1L, 6TA0, and TB8H proteins, and drug similarity was also determined via the drug‐likeness properties. The stability and interaction of ligands with receptors have been studied with molecular dynamics simulation.

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Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

Fatima,

Siddiqui,

Saral

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

show abstract

Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug

Verma,

Kumar,

Kumar

et al. 2025

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay

K V,

Rajagopal,

Jeba Reeda

et al. 2024

Spectroscopy Letters

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Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid

Cited by 6 publications

References 51 publications

Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl)thiazole-5-carboxamide: A core of anticancer drug

Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of ( Z )-1-(4-chlorophenyl)-3-(3-( E )-3-(4-chlorophenyl)-3-oxo prop-1-en-1-yl)-phenyl) prop-2-en-1-one— in-vitro assay

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