Lignans and tannins as inhibitors of viral reverse transcriptase and human DNA polymerase-α: Qsar analysis and molecular modeling

Chen Liu K.C.S.SHOEI-SHENG LEELin M.-T.Chang C.-W.Liu C.-L.Lin J.-Y.Hsu F.-L.Ren S.Lien E.J.2021-07-162021-07-16199710542523https://www.scopus.com/inward/record.uri?eid=2-s2.0-0001501234&partnerID=40&md5=f3580f05d98ac79191139c025b70051ehttps://scholars.lib.ntu.edu.tw/handle/123456789/571512The inhibitory activities against HIV-1 RT and hDNAP-α of 15 lignans and tannins isolated from Chinese herbs have been correlated with physicochemical parameters (μ, log MW, Hb, I). From the overall shapes of 3-D structures, a T-shaped perpendicular ring system gives the best differential inhibition against HIV-1 RT, while a more complicated π-shaped ring system is associated with high inhibition against both HIV-1 RT and hDNAP-α. These findings indicate that there are different structural requirements for the inhibition of each of the target enzyme.[SDGs]SDG3Lignans and tannins as inhibitors of viral reverse transcriptase and human DNA polymerase-α: Qsar analysis and molecular modelingjournal article2-s2.0-0001501234