Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule
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 cal...
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Çanakkale Onsekiz Mart University
2024-12-01
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| Series: | Journal of Advanced Research in Natural and Applied Sciences |
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| Online Access: | https://dergipark.org.tr/en/download/article-file/4070473 |
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| author | Ümit Yıldıko Veysel Tahiroğlu Mehmet Bağlan Kenan Gören |
| author_facet | Ümit Yıldıko Veysel Tahiroğlu Mehmet Bağlan Kenan Gören |
| author_sort | Ümit Yıldıko |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-37cd9e9bf559465590b638d04e5b1196 |
| institution | Kabale University |
| issn | 2757-5195 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Çanakkale Onsekiz Mart University |
| record_format | Article |
| series | Journal of Advanced Research in Natural and Applied Sciences |
| spelling | doaj-art-37cd9e9bf559465590b638d04e5b11962025-02-05T18:13:02ZengÇanakkale Onsekiz Mart UniversityJournal of Advanced Research in Natural and Applied Sciences2757-51952024-12-0110478680210.28979/jarnas.1516154453Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole MoleculeÜmit Yıldıko0https://orcid.org/0000-0001-8627-9038Veysel Tahiroğlu1https://orcid.org/0000-0003-3516-5561Mehmet Bağlan2https://orcid.org/0000-0002-7089-7111Kenan Görenhttps://orcid.org/0000-0001-5068-1762KAFKAS UNIVERSITYŞIRNAK ÜNİVERSİTESİ, ŞIRNAK MESLEK YÜKSEKOKULU, SAĞLIK PROGRAMLARI BÖLÜMÜKAFKAS UNIVERSITYThe 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.https://dergipark.org.tr/en/download/article-file/4070473achebchemolecular dockingadmenbo |
| spellingShingle | Ümit Yıldıko Veysel Tahiroğlu Mehmet Bağlan Kenan Gören Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule Journal of Advanced Research in Natural and Applied Sciences ache bche molecular docking adme nbo |
| title | Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule |
| title_full | Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule |
| title_fullStr | Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule |
| title_full_unstemmed | Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule |
| title_short | Theoretical Calculations and Molecular Docking Analysis of 4-(2-(4-Bromophenyl)Hydrazineylidene)-3,5-Diphenyl-4H-Pyrazole Molecule |
| title_sort | theoretical calculations and molecular docking analysis of 4 2 4 bromophenyl hydrazineylidene 3 5 diphenyl 4h pyrazole molecule |
| topic | ache bche molecular docking adme nbo |
| url | https://dergipark.org.tr/en/download/article-file/4070473 |
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