img
img
Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule    
Yazarlar (4)
Gören Kenan
Mehmet Bağlan
Veysel Tahiroğlu
Şırnak Üniversitesi, Türkiye
Doç. Dr. Ümit YILDIKO Doç. Dr. Ümit YILDIKO
Kafkas Üniversitesi, Türkiye
Devamını Göster
Özet
The molecular structure of 4-(2-(4-bromophenyl)hydrazineylidene)-3,5-diphenyl-4h-pyrazole (BHDH) molecule, which is a pyrazole derivative, was investigated theoretically using the Gaussian 09 program according to the Moller-Plesset (MP2) method. The MP2 method was optimized for these theoretical calculations using DGDZVP and 6-311G(d,p) basis sets. By taking geometric structures, Highest-Energy Molecular Orbital (HOMO) and Lowest-Energy Molecular Orbital (LUMO) analysis, Mulliken Atomic Charges, Molecular Electrostatic Potential (MEPS), Nonlinear Optical (NLO) features, and Natural Bond Orbital (NBO) images of the molecule from this optimized structure were analyzed. In the continuation of the study, Absorbed, Distributed, Metabolized, and Excreted (ADME) analysis was performed to evaluate the BHDH molecule as a drug. Many possible drugs for treating various medical diseases have taken their place in the world market. Drug interactions involve combinations with drugs or other substances that change the effect of a drug on the body. Molecular docking analysis of BHDH molecule on obesity disease was performed with acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. The highest binding energies and binding conformations between ligands and enzymes were predicted.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale
Dergi Adı Journal of Advanced Research in Natural and Applied Sciences
Dergi ISSN 2757-5195
Dergi Tarandığı Indeksler TR DİZİN
Makale Dili Türkçe
Basım Tarihi 12-2024
Doi Numarası 10.28979/jarnas.1516154
Makale Linki https://dergipark.org.tr/en/pub/jarnas/issue/89738/1516154