Evaluation of the Nimbamrithadhi Panchathiktha Kashayam against SARS CoV-2 based on Network Pharmacology and Molecular Docking analysis

Abstract

Background: Nimbamrithadhi Panchathiktha Kashayam (NPK) is an Ayurvedic formulation of potent plant ingredients with immune-modulating effects and anti-viral activities. Objectives: The present study is intended to identify the key target involved in immune and inflammatory response against SARS-COV-2 via network pharmacology and also investigates the potent phytoconstituent within NPK in combating or modulating target response via molecular docking. Methods: Active phytoconstituents of NPK were filtered based on overall bioavailability and druglikeness by Lipinski’s and ADMETOX prediction. Results: Results indicate that IRF 7 can be selected as an efficient target in regulating immunomodulatory and anti-viral activity via network pharmacology. Molecular docking studies show that apigenin (22.22 Kcal /mol), thiamine (24.89 Kcal /mol) and esculetin (25.21 Kcal /mol) within Nimbamrithadhi Panchathiktha Kashayam(NPK) possess better binding affinity in comparison with standard drug gemcitabine (14.56 Kcal /mol). Even though docking score is more for Esculetin and Thiamine, Apigenin within Solanum Virgianum (Yellow nightshade) and Azadirachta Indica (Neem) is considered as the active phytoconstituent in modulating immune responses and anti-viral activities based on the number and nature of amino acid interaction. Conclusion: To the best of our knowledge, no scientific validation has been done on NPK against COVID-19. The study indicates that NPK can be a better alternative prophylaxis strategy against SARS-COV-2 infection if further validated via suitable preclinical studies.