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INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016 open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15 |
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| Paper Title: | IN SILICO METHOD FOR SEARCHING POTENTIAL INHIBITORS OF SOUTHEAST ASIAN REGIONAL MEDICINAL PLANTS AGAINST THE MAIN PROTEASE STRUCTURE OF SARS COV-2 VIA AUTODOCK VINA |
| Authors Name: | Dr.R. Venkatakrishnan , K.Rajkumar , A.Raveen kumar , R.Sakthivel , G.Subash |
| Unique Id: | IJRTI2312087 |
| Published In: | Volume 8 Issue 12, December-2023 |
| Abstract: | Southeast Asian medicinal herbs with physiological action that include phytochemicals were examined for drug-like characteristics.20 phytochemicals were selected from 178 phytochemicals that were evaluated using the LIPINSKI rule of five and swiss-ADME. The spike proteins of the cov-2 variants were docked with these phytochemicals using Autodock Vina. Linalool taken as a standard in docking analysis, exhibited a binding affinity of -4.5 kcal/mol , -4.1 kcal/mol and -4.6 kcal/mol with respect to three cov-2 SARS spike variant respectively. Among the 60 docked result most alocasia and apigenin flavone glucoside shows very good docking scores. Alocasin B and vitexin produced a highest docking score of -10.1 kcal/mol and -10.3 kcal/mol with respect the spike protein of 6LU7. Alocasin B and Campesterol shows highest docking score of -8.3 kcal/mol and -8.3 kcal/mol with the spike protein of 6LZG. Campesterol and Alpha-muurolol produced a highest binding affinity score of -10.7 kcal/mol and -7.8 kcal/mol with the spike protein of 6M0J and are the prospective candidates for antiviral medications that might be used to treat the SARS-CoV-2 spike variants. |
| Keywords: | SARS CoV-2, LIPINSKI Rule, swiss-ADME, phytochemicals, molecular docking |
| Cite Article: | "IN SILICO METHOD FOR SEARCHING POTENTIAL INHIBITORS OF SOUTHEAST ASIAN REGIONAL MEDICINAL PLANTS AGAINST THE MAIN PROTEASE STRUCTURE OF SARS COV-2 VIA AUTODOCK VINA", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.8, Issue 12, page no.661 - 670, December-2023, Available :http://www.ijsdr.org/papers/IJRTI2312087.pdf |
| Downloads: | 000338719 |
| Publication Details: | Published Paper ID: IJRTI2312087 Registration ID:209621 Published In: Volume 8 Issue 12, December-2023 DOI (Digital Object Identifier): Page No: 661 - 670 Publisher: IJSDR | www.ijsdr.org ISSN Number: 2455-2631 |
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