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Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches
Joint Authors
Chandramohan, Vivek
Kaphle, Anubhav
Chekuri, Mamatha
Gangarudraiah, Sindhu
Bychapur Siddaiah, Gowrishankar
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-10-26
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
Current combination therapy of PEG-INF and ribavirin against the Hepatitis C Virus (HCV) genotype-1 infections is ineffective in maintaining sustained viral response in 50% of the infection cases.
New compounds in the form of protease inhibitors can complement the combination therapy.
Asunaprevir is new to the drug regiment as the NS3-4A protease inhibitor, but it is susceptible to two mutations, namely, R155K and D168A in the protein.
Thus, in our study, we sought to evaluate Andrographolide, a labdane-diterpenoid from the Andrographis paniculata plant as an effective compound for inhibiting the NS3-4A protease as well as its concomitant drug-resistant mutants by using molecular docking and dynamic simulations.
Our study shows that Andrographolide has best docking scores of −15.0862, −15.2322, and −13.9072 compared to those of Asunaprevir −3.7159, −2.6431, and −5.4149 with wild-type R155K and D168A mutants, respectively.
Also, as shown in the MD simulations, the compound was good in binding the target proteins and maintains strong bonds causing very less to negligible perturbation in the protein backbone structures.
Our results validate the susceptibility of Asunaprevir to protein variants as seen from our docking studies and trajectory period analysis.
Therefore, from our study, we hope to add one more option in the drug regiment to tackle drug resistance in HCV infections.
American Psychological Association (APA)
Chandramohan, Vivek& Kaphle, Anubhav& Chekuri, Mamatha& Gangarudraiah, Sindhu& Bychapur Siddaiah, Gowrishankar. 2015. Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches. Advances in Virology،Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1054036
Modern Language Association (MLA)
Chandramohan, Vivek…[et al.]. Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches. Advances in Virology No. 2015 (2015), pp.1-9.
https://search.emarefa.net/detail/BIM-1054036
American Medical Association (AMA)
Chandramohan, Vivek& Kaphle, Anubhav& Chekuri, Mamatha& Gangarudraiah, Sindhu& Bychapur Siddaiah, Gowrishankar. Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches. Advances in Virology. 2015. Vol. 2015, no. 2015, pp.1-9.
https://search.emarefa.net/detail/BIM-1054036
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1054036