Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis
Background: The recent outbreak of the novel SARS-CoV-2 across the globe and the absence of specific drug against this virus lead the scientific community to look into some alternative indigenous treatments. India as a hub of Ayurvedic and medicinal plants can shed light on its treatment using speci...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-04-01
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| Series: | Journal of Ayurveda and Integrative Medicine |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0975947621000759 |
| _version_ | 1818247249686167552 |
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| author | Pinku Halder Upamanyu Pal Pranab Paladhi Saurav Dutta Pallab Paul Samudra Pal Debasmita Das Agnish Ganguly Ishita Dutta Sayarneel Mandal Anirban Ray Sujay Ghosh |
| author_facet | Pinku Halder Upamanyu Pal Pranab Paladhi Saurav Dutta Pallab Paul Samudra Pal Debasmita Das Agnish Ganguly Ishita Dutta Sayarneel Mandal Anirban Ray Sujay Ghosh |
| author_sort | Pinku Halder |
| collection | DOAJ |
| description | Background: The recent outbreak of the novel SARS-CoV-2 across the globe and the absence of specific drug against this virus lead the scientific community to look into some alternative indigenous treatments. India as a hub of Ayurvedic and medicinal plants can shed light on its treatment using specific active bio-molecules from these plants. Objectives: Keeping our herbal resources in mind, we were interested to inquire whether some phytochemicals from Indian spices and medicinal plants can be used as alternative therapeutic agents in contrast to synthetic drugs. Materials and methods: We used in silico molecular docking approach to test whether bioactive molecules of herbal origin such as hyperoside, nimbaflavone, ursolic acid, 6-gingerol, 6-shogaol and 6-paradol, curcumin, catechins and epigallocatechin, α-Hederin, piperine could bind and potentially block the Mproenzyme of the SARS-CoV-2 virus. Results: Ursolic acid showed the highest docking score (−8.7 kcal/mol) followed by hyperoside (−8.6 kcal/mol), α-Hederin (−8.5 kcal/mol) and nimbaflavone (−8.0 kcal/mol). epigallocatechin, catechins, and curcumin also exhibited high binding affinity (Docking score −7.3, −7.1 and −7.1 kcal/mol) with the Mpro. The remaining tested phytochemicals exhibited moderate binding and inhibitory effects. Conclusion: This finding provides a basis for biochemical assay of tested bioactive molecules on SARS-CoV-2 virus. |
| first_indexed | 2024-12-12T15:01:42Z |
| format | Article |
| id | doaj.art-08339226018f4ba6aab2e13bed47cde3 |
| institution | Directory Open Access Journal |
| issn | 0975-9476 |
| language | English |
| last_indexed | 2024-12-12T15:01:42Z |
| publishDate | 2022-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Ayurveda and Integrative Medicine |
| spelling | doaj.art-08339226018f4ba6aab2e13bed47cde32022-12-22T00:20:47ZengElsevierJournal of Ayurveda and Integrative Medicine0975-94762022-04-01132100449Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysisPinku Halder0Upamanyu Pal1Pranab Paladhi2Saurav Dutta3Pallab Paul4Samudra Pal5Debasmita Das6Agnish Ganguly7Ishita Dutta8Sayarneel Mandal9Anirban Ray10Sujay Ghosh11Cytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, IndiaDepartment of Zoology, Bangabasi Morning College (affiliated to University of Calcutta), Kolkata, West Bengal, 700009, IndiaCytogenetics & Genomics Research Unit, Department of Zoology; University of Calcutta, Taraknath Palit Siksha Prangan (Ballygunge Science College Campus), 35 Ballygunge Circular Road, Kolkata, West Bengal, 700019, India; Corresponding author.Background: The recent outbreak of the novel SARS-CoV-2 across the globe and the absence of specific drug against this virus lead the scientific community to look into some alternative indigenous treatments. India as a hub of Ayurvedic and medicinal plants can shed light on its treatment using specific active bio-molecules from these plants. Objectives: Keeping our herbal resources in mind, we were interested to inquire whether some phytochemicals from Indian spices and medicinal plants can be used as alternative therapeutic agents in contrast to synthetic drugs. Materials and methods: We used in silico molecular docking approach to test whether bioactive molecules of herbal origin such as hyperoside, nimbaflavone, ursolic acid, 6-gingerol, 6-shogaol and 6-paradol, curcumin, catechins and epigallocatechin, α-Hederin, piperine could bind and potentially block the Mproenzyme of the SARS-CoV-2 virus. Results: Ursolic acid showed the highest docking score (−8.7 kcal/mol) followed by hyperoside (−8.6 kcal/mol), α-Hederin (−8.5 kcal/mol) and nimbaflavone (−8.0 kcal/mol). epigallocatechin, catechins, and curcumin also exhibited high binding affinity (Docking score −7.3, −7.1 and −7.1 kcal/mol) with the Mpro. The remaining tested phytochemicals exhibited moderate binding and inhibitory effects. Conclusion: This finding provides a basis for biochemical assay of tested bioactive molecules on SARS-CoV-2 virus.http://www.sciencedirect.com/science/article/pii/S0975947621000759SARS CoV-2 virusMproIn silico molecular dockingPhytochemicalIndian spicesMedicinal plants |
| spellingShingle | Pinku Halder Upamanyu Pal Pranab Paladhi Saurav Dutta Pallab Paul Samudra Pal Debasmita Das Agnish Ganguly Ishita Dutta Sayarneel Mandal Anirban Ray Sujay Ghosh Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis Journal of Ayurveda and Integrative Medicine SARS CoV-2 virus Mpro In silico molecular docking Phytochemical Indian spices Medicinal plants |
| title | Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis |
| title_full | Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis |
| title_fullStr | Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis |
| title_full_unstemmed | Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis |
| title_short | Evaluation of potency of the selected bioactive molecules from Indian medicinal plants with MPro of SARS-CoV-2 through in silico analysis |
| title_sort | evaluation of potency of the selected bioactive molecules from indian medicinal plants with mpro of sars cov 2 through in silico analysis |
| topic | SARS CoV-2 virus Mpro In silico molecular docking Phytochemical Indian spices Medicinal plants |
| url | http://www.sciencedirect.com/science/article/pii/S0975947621000759 |
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