The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking
This research sought to find a potent drug for the treatment of acne from six (6) flavones. DFT-B3LYP method was used to determine the molecular descriptors like HOMO, LUMO, Dipole moment, and volume of the ligands and standard drugs. SWISSADMET was employed to ascertain the pharmacokinetic properti...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
University of Priština - Faculty of Natural Sciences and Mathematics, Kosovska Mitrovica
2024-01-01
|
| Series: | Bulletin of Natural Sciences Research |
| Subjects: | |
| Online Access: | https://scindeks-clanci.ceon.rs/data/pdf/2738-0971/2024/2738-09712401011L.pdf |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841554234726678528 |
|---|---|
| author | Latona Dayo Taiwo Abiodun Asibor Yemisi Olarinoye Funke Semire Banjo |
| author_facet | Latona Dayo Taiwo Abiodun Asibor Yemisi Olarinoye Funke Semire Banjo |
| author_sort | Latona Dayo |
| collection | DOAJ |
| description | This research sought to find a potent drug for the treatment of acne from six (6) flavones. DFT-B3LYP method was used to determine the molecular descriptors like HOMO, LUMO, Dipole moment, and volume of the ligands and standard drugs. SWISSADMET was employed to ascertain the pharmacokinetic properties of the ligands, and molecular docking was achieved by using PyRx and discovery studiosoft wares. It was observed that the six flavones showed better inhibition against acne main protease than the standard drugs, and from the binding affinity results, 5-hydroxy-2-phenylchromen-4-one best inhibited acne protease. The choice of flavones was based on the fact that they have good antibacterial properties because acne thrives in the presence of bacteria. |
| format | Article |
| id | doaj-art-159e36e849054009ac72d7ba4d1fa9df |
| institution | Kabale University |
| issn | 2738-1013 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | University of Priština - Faculty of Natural Sciences and Mathematics, Kosovska Mitrovica |
| record_format | Article |
| series | Bulletin of Natural Sciences Research |
| spelling | doaj-art-159e36e849054009ac72d7ba4d1fa9df2025-01-08T15:22:20ZengUniversity of Priština - Faculty of Natural Sciences and Mathematics, Kosovska MitrovicaBulletin of Natural Sciences Research2738-10132024-01-01141-2111910.5937/bnsr14-519802738-09712401011LThe inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular dockingLatona Dayo0Taiwo Abiodun1Asibor Yemisi2Olarinoye Funke3Semire Banjo4Osun State University, Departmentof Pure & Applied Chemistry, Osogbo, NigeriaOsun State University, Departmentof Pure & Applied Chemistry, Osogbo, NigeriaOsun State University, Departmentof Pure & Applied Chemistry, Osogbo, NigeriaOsun State University, Departmentof Pure & Applied Chemistry, Osogbo, NigeriaLadoke Akintola University, Department of Pure & Applied Chemistry, Ogbomoso, NigeriaThis research sought to find a potent drug for the treatment of acne from six (6) flavones. DFT-B3LYP method was used to determine the molecular descriptors like HOMO, LUMO, Dipole moment, and volume of the ligands and standard drugs. SWISSADMET was employed to ascertain the pharmacokinetic properties of the ligands, and molecular docking was achieved by using PyRx and discovery studiosoft wares. It was observed that the six flavones showed better inhibition against acne main protease than the standard drugs, and from the binding affinity results, 5-hydroxy-2-phenylchromen-4-one best inhibited acne protease. The choice of flavones was based on the fact that they have good antibacterial properties because acne thrives in the presence of bacteria.https://scindeks-clanci.ceon.rs/data/pdf/2738-0971/2024/2738-09712401011L.pdfacneflavonesmolecular dockingspartandft |
| spellingShingle | Latona Dayo Taiwo Abiodun Asibor Yemisi Olarinoye Funke Semire Banjo The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking Bulletin of Natural Sciences Research acne flavones molecular docking spartan dft |
| title | The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking |
| title_full | The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking |
| title_fullStr | The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking |
| title_full_unstemmed | The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking |
| title_short | The inhibition of acne protease by some flavones: DFT, SWISSADMET and molecular docking |
| title_sort | inhibition of acne protease by some flavones dft swissadmet and molecular docking |
| topic | acne flavones molecular docking spartan dft |
| url | https://scindeks-clanci.ceon.rs/data/pdf/2738-0971/2024/2738-09712401011L.pdf |
| work_keys_str_mv | AT latonadayo theinhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT taiwoabiodun theinhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT asiboryemisi theinhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT olarinoyefunke theinhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT semirebanjo theinhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT latonadayo inhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT taiwoabiodun inhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT asiboryemisi inhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT olarinoyefunke inhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking AT semirebanjo inhibitionofacneproteasebysomeflavonesdftswissadmetandmoleculardocking |