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IInvestigation, Structural Characterization and Evaluation of the Biological Potency by Molecular Docking of Amoxicillin Analogue of a Schiff Base Molecule    
Yazarlar (4)
Veysel Tahiroğlu
Şırnak Üniversitesi, Türkiye
Kenan Gören
Doç. Dr. Ümit YILDIKO Doç. Dr. Ümit YILDIKO
Kafkas Üniversitesi, Türkiye
Mehmet Bağlan
Devamını Göster
Özet
We describe the Theoretical Chemical Calculations of the amoxicillin-based Schiff base generated by the interaction of the antibiotic amoxicillin with 2,6-diaminopyridine in this work. The Gaussian09 software program was used for this. Quantum chemical calculations of the compound (molecular geometry, geometric structure, optimized geometric parameters, bond angle and bond length) have been carried out using SDD and 6-311G basis sets and density functional theory (DFT/ B3LYP) and (DFT/B3PW91) tehniques. The HOMO-LUMO energies of our compound were determined utilizing the DFT method with two methods and basis sets. The compound's molecular electrostatic potential (MEP) surface, NBO analysis, Nonlinear Optical Properties (NLO), Mulliken atomic charges have been calculated using two methods and sets. In the last phase of this study, the compound was subjected to molecular docking studies for enzyme inhibition. Furthermore, homology modeling and molecular docking analysis have been done to assess the biological and medical aspects of this ligand by measuring the attraction intensity and attraction energies of molecular ligand-biological contact complexes.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale
Dergi Adı International Journal of Chemistry and Technology
Dergi ISSN 2602-277X
Dergi Tarandığı Indeksler TR DİZİN
Makale Dili Türkçe
Basım Tarihi 09-2024
Cilt No 8
Sayı 2
Doi Numarası 10.32571/ijct.1410570
Makale Linki https://doi.org/10.32571/ijct.1410570