Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients
Background: Ayurveda provided many innovative solutions during the COVID-19 pandemic. It is important to explore the phytochemical constituents in effective Ayurvedic formulations. Objective: The main aim of the work is to identify active phytoconstituents from five Ayurvedic formulations employed i...
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| Format: | Article |
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Elsevier
2025-07-01
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| Series: | Journal of Ayurveda and Integrative Medicine |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0975947625000373 |
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| author | Akash G. Kendre Akash Dey Ramadas Maganti Sumit Srivastava Sanjay M. Jachak Prasad V. Bharatam |
| author_facet | Akash G. Kendre Akash Dey Ramadas Maganti Sumit Srivastava Sanjay M. Jachak Prasad V. Bharatam |
| author_sort | Akash G. Kendre |
| collection | DOAJ |
| description | Background: Ayurveda provided many innovative solutions during the COVID-19 pandemic. It is important to explore the phytochemical constituents in effective Ayurvedic formulations. Objective: The main aim of the work is to identify active phytoconstituents from five Ayurvedic formulations employed in treating COVID-19 patients in an Ayurvedic hospital. Material and methods: Pharmacoinformatics technologies were employed in this study. The chemoinformatics, 3D molecular structure building, and molecular docking of 967 compounds on eight different macromolecular viral targets associated with SARS-CoV-2 were carried out using GLIDE software. Molecular dynamics simulations were also performed. SwissADME web server was employed to determine the physicochemical, lipophilicity and absorption, distribution, metabolism, and excretion (ADME) parameters. Results: The molecular docking results indicate that quercetin-3-O-arabinoglucoside, quercetin-3,7-O-diglucoside, glycyrrhizin, calceolarioside B, mucic acid-2-gallate, protodioscin and indioside D are the phytochemicals which effectively bind to eight of the proteins of SARS-CoV-2 virus and these may be treated as new lead compounds for multi-target drug discovery for SARS-CoV-2 inhibition. MD simulations helped in identifying five leads out of seven chosen from docking analysis. Conclusion: Five Ayurvedic formulations were used to treat respiratory illnesses associated with COVID-19. Five phytoconstituents present in these formulations were identified as leads by employing pharmacoinformatics techniques. |
| format | Article |
| id | doaj-art-f6ea6daa827c4ca6a218af057a9f73d7 |
| institution | Matheson Library |
| issn | 0975-9476 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Ayurveda and Integrative Medicine |
| spelling | doaj-art-f6ea6daa827c4ca6a218af057a9f73d72025-06-25T04:50:40ZengElsevierJournal of Ayurveda and Integrative Medicine0975-94762025-07-01164101161Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patientsAkash G. Kendre0Akash Dey1Ramadas Maganti2Sumit Srivastava3Sanjay M. Jachak4Prasad V. Bharatam5Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, 160062, IndiaDepartment of Natural Products, National Institute of Pharmaceutical Education and Research (NIPER), sector 67, S.A.S. Nagar, Mohali, 160062, IndiaDepartment of Kayachikitsa, Shri Dhanwantry Ayurvedic college and hospital, sector 46B, Chandigarh, 160047, IndiaDepartment of Rogavigyan and Vikriti vigyan, Shri Dhanwantry Ayurvedic college and hospital, sector 46B, Chandigarh, 160047, IndiaDepartment of Natural Products, National Institute of Pharmaceutical Education and Research (NIPER), sector 67, S.A.S. Nagar, Mohali, 160062, IndiaDepartment of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S.A.S. Nagar, Mohali, 160062, India; Corresponding author.Background: Ayurveda provided many innovative solutions during the COVID-19 pandemic. It is important to explore the phytochemical constituents in effective Ayurvedic formulations. Objective: The main aim of the work is to identify active phytoconstituents from five Ayurvedic formulations employed in treating COVID-19 patients in an Ayurvedic hospital. Material and methods: Pharmacoinformatics technologies were employed in this study. The chemoinformatics, 3D molecular structure building, and molecular docking of 967 compounds on eight different macromolecular viral targets associated with SARS-CoV-2 were carried out using GLIDE software. Molecular dynamics simulations were also performed. SwissADME web server was employed to determine the physicochemical, lipophilicity and absorption, distribution, metabolism, and excretion (ADME) parameters. Results: The molecular docking results indicate that quercetin-3-O-arabinoglucoside, quercetin-3,7-O-diglucoside, glycyrrhizin, calceolarioside B, mucic acid-2-gallate, protodioscin and indioside D are the phytochemicals which effectively bind to eight of the proteins of SARS-CoV-2 virus and these may be treated as new lead compounds for multi-target drug discovery for SARS-CoV-2 inhibition. MD simulations helped in identifying five leads out of seven chosen from docking analysis. Conclusion: Five Ayurvedic formulations were used to treat respiratory illnesses associated with COVID-19. Five phytoconstituents present in these formulations were identified as leads by employing pharmacoinformatics techniques.http://www.sciencedirect.com/science/article/pii/S0975947625000373SARS-CoV-2PharmacoinformaticsAyurinformaticsMolecular dockingMolecular dynamicsMM-GBSA |
| spellingShingle | Akash G. Kendre Akash Dey Ramadas Maganti Sumit Srivastava Sanjay M. Jachak Prasad V. Bharatam Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients Journal of Ayurveda and Integrative Medicine SARS-CoV-2 Pharmacoinformatics Ayurinformatics Molecular docking Molecular dynamics MM-GBSA |
| title | Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients |
| title_full | Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients |
| title_fullStr | Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients |
| title_full_unstemmed | Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients |
| title_short | Pharmacoinformatics in identifying therapeutically important chemical species from Ayurvedic formulations employed in treating COVID-19 patients |
| title_sort | pharmacoinformatics in identifying therapeutically important chemical species from ayurvedic formulations employed in treating covid 19 patients |
| topic | SARS-CoV-2 Pharmacoinformatics Ayurinformatics Molecular docking Molecular dynamics MM-GBSA |
| url | http://www.sciencedirect.com/science/article/pii/S0975947625000373 |
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