The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies
Nanik Siti Aminah, Muhammad Ikhlas Abdjan, Andika Pramudya Wardana, Alfinda Novi Kristanti, Imam Siswanto, Khusna Arif Rakhman, Yoshiaki Takaya · RSC Advances · 2021
: -43.52 ± 0.42. The key residues responsible for the inhibition mechanism are Hie41, Ser46, Met49, Asn142, Cys145, Hie163, Met165, and Gln189. Additionally, pharmacokinetic prediction recommended that DD13 had promising criteria as a drug candidate. The results demonstrated in this study provide theoretical information to obtain a potential inhibitor against the SARS-CoV-2 main protease.