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Computer-Aided Structure Based Drug Design Approaches for the Discovery of New Anti-CHIKV Agents.

Abstract

BACKGROUND

Chikungunya is a viral infection caused by Chikungunya virus (CHIKV), an arbovirus transmitted through mosquito (Aedes aegypti and Aedes albopictus) bite. The virus from sylvatic cycle in Africa mutated to new vector adaptation and became one of the major emerging and re-emerging viral infections in the past decade, affecting more than 40 countries. Efforts are being made by many researches to develop means to prevent and control the infection through vaccines and vector control strategy. On the other hand, search for novel chemotherapeutic agents for the treatment of infected patients is on. Approach of repurposed drug is one way of identifying an existing drug for the treatment of CHIKV infection.

OBJECTIVE

History of CHIKV nsp2 protease inhibitors derived through structure-based computer-aided drug design along with phytochemicals identified as anti-CHIKV agents.

METHODS

Attempts were also made to identify an active compound from natural sources, and a concise review is presented that may help and expedite the drug discovery and development against CHIKV.

RESULTS

The docking methods with various softwares were also provided significant and accurate CHIKV nsP2 protease inhibitors with greater binding affinities and this could be be a impressive way for achieving drug design and discovery.

CONCLUSION

The reported literature stated that, unlike other viral proteases, the nsP2 protease can be targeted for CHIKV viral inhibition. The HTVS process for the identification of anti-CHIK agents is at glance, this process provided a few successive validated lead compounds against CHIKV infections.

Authors+Show Affiliations

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Department of Pharmaceutical Sciences and Technology, Birla Insitute of Technology, Mesra, Ranchi, Jharkhand. India.

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Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of Lübeck, 23538 Lübeck. Germany.

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Institute of Biochemistry, Center for Structural and Cell Biology in Medicine, University of Lübeck, 23538 Lübeck. Germany.

Department of Pharmaceutical Sciences and Technology, Birla Insitute of Technology, Mesra, Ranchi, Jharkhand. India.

Source

Pub Type(s)

Journal Article

Language

eng

PubMed ID

28294048