Molecular docking analysis of phyto-constituents from Cannabis sativa with pfDHFR.

Autor: David TI; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Adelakun NS; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Omotuyi OI; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria.; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Metibemu DS; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria.; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Ekun OE; Department of Biochemistry, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Eniafe GO; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Inyang OK; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Adewumi B; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Enejoh OA; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Owolabi RT; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria., Oribamise EI; Centre for Biocomputing and Drug Development, AdekunleAjasin University, AkungbaAkoko, Ondo State, Nigeria.
Jazyk: angličtina
Zdroj: Bioinformation [Bioinformation] 2018 Dec 27; Vol. 14 (9), pp. 574-579. Date of Electronic Publication: 2018 Dec 27 (Print Publication: 2018).
DOI: 10.6026/97320630014574
Abstrakt: Available antimalarial drugs have been associated with numerous side effects, which include skin rashes and myelo-suppression. Therefore, it is of interest to explore compounds from natural source having drug-like properties without side effect. This study focuses on the screening of compounds from Cannabis sativa against malaria Plasmodium falciparum dihydrofolate reductase for antimalarial properties using Glide (Schrodinger maestro 2018-1). The result showed that phytochemicals from Cannabis sativa binds with a higher affinity and lower free energy than the standard ligand with isovitexin and vitexin having a glide score of -11.485 and -10.601 respectively, sophoroside has a glide score of -9.711 which is lower than the cycloguanil (co-crystallized ligand) having a glide score of -6.908. This result gives new perception to the use of Cannabis sativa as antimicrobial agent.
Databáze: MEDLINE
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