IN SILICO PREDICTION OF POTENTIAL INHIBITORS FOR THE M2 PROTEIN OF INFLUENZA A VIRUS USING MOLECULAR DOCKING STUDIES

VIKAS JHA; VRUSHALI DHAMAPURKAR; KABIR THAKUR; NAVDEEP KAUR; REETIKESH PATEL; SAKSHI DEVKAR; AGRAJ BHARGAVA; SATHI MAITI; MOHD. ASLAM SHAIKH; TISHA JAIN

doi:10.22159/ajpcr.2022.v15i8.44608

Authors

VIKAS JHA National Facility for Biopharmaceuticals, Guru Nanak Khalsa College of Arts, Science and Commerce, Mumbai, Maharashtra, India. https://orcid.org/0000-0002-4008-1592
VRUSHALI DHAMAPURKAR National Facility for Biopharmaceuticals, Guru Nanak Khalsa College of Arts, Science and Commerce, Mumbai, Maharashtra, India.
KABIR THAKUR National Facility for Biopharmaceuticals, Guru Nanak Khalsa College of Arts, Science and Commerce, Mumbai, Maharashtra, India.
NAVDEEP KAUR National Facility for Biopharmaceuticals, Guru Nanak Khalsa College of Arts, Science and Commerce, Mumbai, Maharashtra, India. https://orcid.org/0000-0001-9713-8150
REETIKESH PATEL Department of Biotechnology, Kishinchand Chellaram College, Mumbai, Maharashtra, India.
SAKSHI DEVKAR Department of Biotechnology, Kishinchand Chellaram College, Mumbai, Maharashtra, India.
AGRAJ BHARGAVA National Facility for Biopharmaceuticals, Guru Nanak Khalsa College of Arts, Science and Commerce, Mumbai, Maharashtra, India.
SATHI MAITI Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Matunga, Maharashtra, India. https://orcid.org/0000-0003-0731-3539
MOHD. ASLAM SHAIKH Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Matunga, Maharashtra, India.
TISHA JAIN Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Matunga, Maharashtra, India.

DOI:

https://doi.org/10.22159/ajpcr.2022.v15i8.44608

Keywords:

Molecular docking, M2 ion channel protein, Phytochemicals, Toxicity testing, Bioavailability, Binding energy

Abstract

Objective: In this study, the M2 protein of influenza A virus was selected as a target for various phytochemical compounds and an attempt was made to determine their inhibitory activity against the target protein using computational biology. Thus, seeking novel therapeutic strategies against the influenza A virus.

Methods: With the aid of the computational approach in biology, using in-silico techniques, the evaluation of drug-likeness, molecular properties, and bioactivity of the identified eight phytocompounds (Pseudo beta colubrine, Withaferin, Shinjulactone D, 5-Dehydrouzarigenin, Cinchonidine, Corylidin, Amarolide, and Deoxyartemisinin) was carried out using Swiss absorption, distribution, metabolism, and excretion, while Protox-II server was used to identify its toxicity. The in silico molecular docking of the phytochemical ligands with the M2 protein motif was carried out using AutoDock (Vina), which evaluated the binding affinity for further selection of the most compatible and pharmacologically significant ligand. All the potent ligands could be considered as lead molecules based on their pharmacokinetic and drug likeness properties.

Results: Results suggested that Shinjulactone D, Cinchonidine, and Deoxyartemisinin ligands with the best binding pose could be selected as promising candidate, showing high potency for drug development.

Conclusion: This study concludes the relevance of selected phytochemical compounds as prospective leads for the treatment of influenza A virus.

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