Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2- sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation
| dc.creator | Udoikono, D. Akaninyene, AgwambA, C. Ernest, Louis, Hitler, Benjamin, Innocent, Ahmad, Igrar, Ejiofor, U. Emmanuel, Ahuekwe, Eze Frank, Chukwuemeka, Kelechi, Adeyinka, S. Adedapo, Patel, M. Haruna, Lee manicum, Amanda, Edim, Moses | |
| dc.date | 2023 | |
| dc.date.accessioned | 2025-04-15T11:55:07Z | |
| dc.description | In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5- dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)- phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5- triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS2) have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, and ωB97XD/aug-cc-pVDZ level of theories for the electronic structural properties. In-vitro analysis, molecular docking, molecular dynamic (MD) simulation of the compounds was conducted to investigate the anti-inflammatory potential using COXs enzymes. Docking indicates binding affinity of −9.57, −9.60, −6.77 and −7.37 kcal/mol for DTPS1, DTPS2, Ibuprofen and Diclofenac which agrees with invitro assay. Results of MD simulation, indicates sulphonic group in DTPS1 has > 30% interaction with the hydroxyl and oxygen atoms in amino acid residues, but > 35% interaction with the DTPS2. It can be said that the DTPS1 and DTPS2 can induce inhibitory effect on COXs to halt biosynthesis of prostaglandins (PGs), a chief mediator of inflammation and pain in mammals. Communicated by Ramaswamy H. Sarma | |
| dc.format | application/pdf | |
| dc.identifier | http://eprints.covenantuniversity.edu.ng/18189/ | |
| dc.identifier.uri | https://repository.covenantuniversity.edu.ng/handle/123456789/48695 | |
| dc.language | en | |
| dc.publisher | Taylor & Francis. online | |
| dc.subject | QH Natural history, QH301 Biology, QR Microbiology | |
| dc.title | Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2- sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation | |
| dc.type | Article |
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