Antimicrobial, and Antitubercular Evaluation with ADME and Molecular Docking Studies and DFT Calculatıons of (Z)-3-((1-(5-amino-1,3,4-thiadiazol-2-yl)-2-Phenylethyl)imino)-5-nitroindolin-2-one Schiff Base
Abstract
(Z)-3-((1-(5-Amino-1,3,4-Thiadiazol-2-yl)-2-Phenylethyl)İmino)-5-nitroindolin-2-one Schiff Base compound (ATSB) have lately gained popularity, so the concept that these compounds should be researched has been highlighted. ATSB molecule, a unique Schiff base complex, was selected for molecular modeling research for publication in the literature. Initially, dependent density functional theory (DFT) computations were performed on ATSB molecule (geometry optimization, HOMO-LUMO, MEPS maps, dipole moment calculations, NBO analysis, and Mulliken Atomic Charges). Additionally, ADME analyzes have been carried out for the ATSB molecule and the color regions are given separately. Schiff bases have been shown to have an important role in antibacterial and antituberculosis medication illness and drug repair. Finally, in our investigation, molecular docking analysis ments were performed individually for ATSB molecule with two distinct enzymes (5V3X and 5V3Y), docking scores and receptor models have been given.
Keywords
Molecular Docking, DFT, MEP, NBO, ADME
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