Analytical Chemistry Letters
Analytical Chemistry Letters
3 years ago

Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound
N. Elangovan, R. Sangeetha, S. Sowrirajan, S. Sarala, S. Muthu
(E)-4-((4-chlorobenzylidene) amino) benzene sulfonamide molecule has been optimized and characterized by DFT/B3LYP/6-311++G(d,p) quantum computational method. Mulliken and Fukui function analysis have been done to know the chemical reactivity of the compound. MEP for electrophilic, nucleophilic attack and FMO for electronic transitions have been explained. (ADME) Adsorption Spreading Metabolism and excretion, molecular physicochemical mechanism, inter and intramolecular hydrogen bonding, hyperconjugation, NLO have also been studied. ELF and LOL have been visualized using multiwfn to study about the electronic environment of the molecule. Molecular docking and drug likeness have been performed to know the biological activity of the compound. GRAPHICAL

Publisher URL: https://www.tandfonline.com/doi/abs/10.1080/22297928.2021.1933588

DOI: 10.1080/22297928.2021.1933588

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