In Silico molecular mechanism determination with Falcipain-2 responsible for Antimalarial activity of (N-(5-Chloro-2-hydroxyphenyl)-2-(2-methyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxamide&nbsp;

Farhana Mosaddqque; B; Md Shamsuddin Sultan Khan

doi:10.25163/abc.11205011216300819

System and chemical biology

RESEARCH ARTICLE (Open Access)

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In Silico molecular mechanism determination with Falcipain-2 responsible for Antimalarial activity of (N-(5-Chloro-2-hydroxyphenyl)-2-(2-methyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxamide

Farhana Mosaddqque ^{A, B}, Md Shamsuddin Sultan Khan ^C

+ Author Affiliations

Advanced Bioinformatics & Chemistry 1 (1) 019-024 https://doi.org/10.25163/abc.11205011216300819

Submitted: 12 February 2019 Revised: 16 May 2019 Published: 30 August 2019

Abstract

The potent antimalarial drugs may combat resistant behaviour of malaria parasites. The protein which may prevent the growth and transmission of malaria parasite may be the great target for drug design and development. The objectives of this study was to assess the in silico binding activity of compound (N-(5-Chloro-2-hydroxyphenyl)-2-(2-methyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxamide) and compared the activity with standard falcipain-2 inhibitors Artesunate, Chloroquine, and Primaquine based on their binding affinities and correlating the in silico docking outcome with previously studied in vitro antimalarial screening results. In this study the antimalarial binding activity of this compound was predicted that possess chemical interaction as a means of antimalarial mechanism of action. After the previous in vitro anti-hemozoin-formation high-throughput screening (HTS) of 9,600 compounds, four hit compounds were selected for molecular docking study as falcipain-2 inhibitors. Using Autodock Vina software the compounds were screened against target and analyzed. The compound showed better druglike properties due to affinity and binding interaction with target protein of falcipain-2. In conclusion, the molecular interactions possessed the reason of being inhibitors of falcipain-2 as antimalarial agent.

Key Words: Antimalaria, Molecular Docking, Binding, Efficiency, In Silico

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