Moleculer Docking and Theoretical Analysis of the (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one Molecule

Year 2024, Volume: 13 Issue: 3, 659 - 672, 26.09.2024

Kenan Gören , Efdal Çimen , Veysel Tahiroğlu , Ümit Yıldıko

https://doi.org/10.17798/bitlisfen.1471235

Abstract

Theoretically ideal molecular structure of (E)-5-((Z)-4-methylbenzylidene)-2-(((E)-4-methylbenzylidene)hydrazineylidene)-3-phenylthiazolidin-4-one (1) Gaussian 09 software program was researched using. The theoretically ideal chemical structure of molecule (1) has been examined. The 6-311G basis of DFT(B3LYP) approaches and the 6-311G basis of DFT(B3PW91) approaches were used to perform quantum chemical calculations. To find out how the molecule transfers charge, LUMO and HOMO analyses were done. The stability of the molecule was investigated as a function of charge dispersion and hyperconjugative interaction using NBO analysis. MEP was reported to be performed using a DFT technique. Molecular docking studies were performed using enzyme codes PDB: 5FGK and PDB: 5HBE to determine the binding affinity and possible fundamental interaction betwith the inhibitors and the target enzyme. Finally, in our study, ADME analysis of Molecule (1) was performed and many parameters were examined using virtual screening methods on small molecules, Molecular characteristics, cell permeability, HIA drug solubility S, medicament paralely point and polar surface area PSA are among them.

Keywords

DFT, MEP, NBO, ADME, Molecular Docking.

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