IN-SILICO ASSESSMENT VIA MOLECULAR DOCKING AND ADMET PROFILE OF BOTANICAL DRUGS (BERGAMOTTIN AND CASTICIN) AGAINST TRIAL DRUGS FOR LASSA VIRUSAbstract
Lassa fever is a serious viral haemorrhagic illness caused by Lassa virus, a family of Arenaviridae. This haemorrhagic fever has become rampant in West Africa especially in Sierra Leone, the Republic of Guinea, Liberia and Nigeria, through exposure to food or household items contaminated with urine or faeces of infected Mastomys rats. There has been no vaccines or particular antiviral agents/drugs against the treatment of Lassa fever, but some drugs such ribavirin, lacidipine, phenothrin and remdesvir are being used in the early stage of the illness. The goal of the present work was to use in-silico methods via molecular docking and ADMET properties to assess the effectiveness of these drugs alongside the botanical drugs (Bergamottin and Casticin) found in grapefruits and Artemisia annua. The results showed that Remdesvir possesses outstanding inhibitory action against nucleoprotein (NP) of the Lassa virus, although Phenothrin and Casticin were active against 3MWP, Lacidipine and Casticin were active against 3MWT, 3MX5 and 3T5Q and Bergamottin, and Casticin were against 3T5N and 4FVU; Thus Remdesvir and Casticin (a botanical drug) could be used satisfactorily for the treatment of lassa fever.
Ibrahim Asiata Omotayo, Adepoju Adewusi John, Olafare Oluwafemi Gbenga, Abdul-Hammed Misbaudeen, Latona Dayo Felix, Oyebamiji Abel Kolawole and Semire Banjo *
Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo-State, Nigeria.
04 January 2022
07 March 2022
26 April 2022
01 September 2022