FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309705779> ?p ?o ?g. }

• W4309705779 endingPage "1155" @default.
• W4309705779 startingPage "1155" @default.
• W4309705779 abstract "Acquired immunodeficiency syndrome (AIDS), one of the deadliest global diseases, is caused by the Human Immunodeficiency Virus (HIV). To date, there are no known conventional drugs that can cure HIV/AIDS, and this has prompted continuous scientific efforts in the search for novel and potent anti-HIV therapies. In this study, molecular dynamics simulation (MDS) and computational techniques were employed to investigate the inhibitory potential of bioactive compounds from selected South African indigenous plants against HIV-1 subtype C protease (HIVpro). Of the eight compounds (CMG, MA, UA, CA, BA, UAA, OAA and OA) evaluated, only six (CMG (−9.9 kcal/mol), MA (−9.3 kcal/mol), CA (−9.0 kcal/mol), BA (−8.3 kcal/mol), UAA (−8.5 kcal/mol), and OA (−8.6 kcal/mol)) showed favourable activities against HIVpro and binding landscapes like the reference FDA-approved drugs, Lopinavir (LPV) and Darunavir (DRV), with CMG and MA having the highest binding affinities. Using the structural analysis (root-mean-square deviation (RMSD), fluctuation (RMSF), and radius of gyration (RoG) of the bound complexes with HIVpro after 350 ns, structural evidence was observed, indicating that the six compounds are potential lead candidates for inhibiting HIVpro. This finding was further corroborated by the structural analysis of the enzyme–ligand complexe systems, where structural mechanisms of stability, flexibility, and compactness of the study metabolites were established following binding with HIVpro. Furthermore, the ligand interaction plots revealed that the metabolites interacted hydrophobically with the active site amino residues, with identification of other key residues implicated in HIVpro inhibition for drug design. Overall, this is the first computational report on the anti-HIV-1 activities of CMG and MA, with efforts on their in vitro and in vivo evaluations underway. Judging by the binding affinity, the degree of stability, and compactness of the lead metabolites (CMG, MA, CA, BA, OA, and UAA), they could be concomitantly explored with conventional HIVpro inhibitors in enhancing their therapeutic activities against the HIV-1 serotype." @default.
• W4309705779 created "2022-11-29" @default.
• W4309705779 creator A5013307930 @default.
• W4309705779 creator A5037171523 @default.
• W4309705779 creator A5048836351 @default.
• W4309705779 creator A5055335117 @default.
• W4309705779 creator A5086733663 @default.
• W4309705779 date "2022-11-21" @default.
• W4309705779 modified "2023-10-06" @default.
• W4309705779 title "Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease" @default.
• W4309705779 cites W1515802783 @default.
• W4309705779 cites W1968408173 @default.
• W4309705779 cites W1976442303 @default.
• W4309705779 cites W1979683091 @default.
• W4309705779 cites W1986527318 @default.
• W4309705779 cites W1991741354 @default.
• W4309705779 cites W2015110061 @default.
• W4309705779 cites W2028046413 @default.
• W4309705779 cites W2075746880 @default.
• W4309705779 cites W2086182182 @default.
• W4309705779 cites W2098605123 @default.
• W4309705779 cites W2101078720 @default.
• W4309705779 cites W2101080301 @default.
• W4309705779 cites W2104270610 @default.
• W4309705779 cites W2114239896 @default.
• W4309705779 cites W2121685240 @default.
• W4309705779 cites W2130482668 @default.
• W4309705779 cites W2154915448 @default.
• W4309705779 cites W2161855026 @default.
• W4309705779 cites W2177317049 @default.
• W4309705779 cites W2509404027 @default.
• W4309705779 cites W2523612217 @default.
• W4309705779 cites W2766737008 @default.
• W4309705779 cites W2887178508 @default.
• W4309705779 cites W2890948560 @default.
• W4309705779 cites W2903482586 @default.
• W4309705779 cites W2903581571 @default.
• W4309705779 cites W2962787061 @default.
• W4309705779 cites W2965731410 @default.
• W4309705779 cites W2985224413 @default.
• W4309705779 cites W3107623367 @default.
• W4309705779 cites W3152618748 @default.
• W4309705779 cites W3160641062 @default.
• W4309705779 cites W3174603295 @default.
• W4309705779 cites W3195907093 @default.
• W4309705779 cites W4200210551 @default.
• W4309705779 cites W4223618263 @default.
• W4309705779 doi "https://doi.org/10.3390/metabo12111155" @default.
• W4309705779 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36422295" @default.
• W4309705779 hasPublicationYear "2022" @default.
• W4309705779 type Work @default.
• W4309705779 citedByCount "1" @default.
• W4309705779 countsByYear W43097057792023 @default.
• W4309705779 crossrefType "journal-article" @default.
• W4309705779 hasAuthorship W4309705779A5013307930 @default.
• W4309705779 hasAuthorship W4309705779A5037171523 @default.
• W4309705779 hasAuthorship W4309705779A5048836351 @default.
• W4309705779 hasAuthorship W4309705779A5055335117 @default.
• W4309705779 hasAuthorship W4309705779A5086733663 @default.
• W4309705779 hasBestOaLocation W43097057791 @default.
• W4309705779 hasConcept C116569031 @default.
• W4309705779 hasConcept C142462285 @default.
• W4309705779 hasConcept C147597530 @default.
• W4309705779 hasConcept C159047783 @default.
• W4309705779 hasConcept C168568712 @default.
• W4309705779 hasConcept C170493617 @default.
• W4309705779 hasConcept C178790620 @default.
• W4309705779 hasConcept C181199279 @default.
• W4309705779 hasConcept C185592680 @default.
• W4309705779 hasConcept C2776714187 @default.
• W4309705779 hasConcept C2777182164 @default.
• W4309705779 hasConcept C2777583353 @default.
• W4309705779 hasConcept C2779182219 @default.
• W4309705779 hasConcept C2993143319 @default.
• W4309705779 hasConcept C3013748606 @default.
• W4309705779 hasConcept C521977710 @default.
• W4309705779 hasConcept C55493867 @default.
• W4309705779 hasConcept C59593255 @default.
• W4309705779 hasConcept C71240020 @default.
• W4309705779 hasConcept C86803240 @default.
• W4309705779 hasConceptScore W4309705779C116569031 @default.
• W4309705779 hasConceptScore W4309705779C142462285 @default.
• W4309705779 hasConceptScore W4309705779C147597530 @default.
• W4309705779 hasConceptScore W4309705779C159047783 @default.
• W4309705779 hasConceptScore W4309705779C168568712 @default.
• W4309705779 hasConceptScore W4309705779C170493617 @default.
• W4309705779 hasConceptScore W4309705779C178790620 @default.
• W4309705779 hasConceptScore W4309705779C181199279 @default.
• W4309705779 hasConceptScore W4309705779C185592680 @default.
• W4309705779 hasConceptScore W4309705779C2776714187 @default.
• W4309705779 hasConceptScore W4309705779C2777182164 @default.
• W4309705779 hasConceptScore W4309705779C2777583353 @default.
• W4309705779 hasConceptScore W4309705779C2779182219 @default.
• W4309705779 hasConceptScore W4309705779C2993143319 @default.
• W4309705779 hasConceptScore W4309705779C3013748606 @default.
• W4309705779 hasConceptScore W4309705779C521977710 @default.
• W4309705779 hasConceptScore W4309705779C55493867 @default.
• W4309705779 hasConceptScore W4309705779C59593255 @default.

• next