Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer
Abstract Spice-rich recipes are referred to as “functional foods” because they include a variety of bioactive chemicals that have health-promoting properties, in addition to their nutritional value. Using pharmacoinformatics-based analysis, we explored the relevance of bioactive chemicals found in R...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-11-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-01008-9 |
| _version_ | 1819198977299447808 |
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| author | Arjun Kumar Kalimuthu Theivendren Panneerselvam Parasuraman Pavadai Sureshbabu Ram Kumar Pandian Krishnan Sundar Sankaranarayanan Murugesan Damodar Nayak Ammunje Sattanathan Kumar Sankarganesh Arunachalam Selvaraj Kunjiappan |
| author_facet | Arjun Kumar Kalimuthu Theivendren Panneerselvam Parasuraman Pavadai Sureshbabu Ram Kumar Pandian Krishnan Sundar Sankaranarayanan Murugesan Damodar Nayak Ammunje Sattanathan Kumar Sankarganesh Arunachalam Selvaraj Kunjiappan |
| author_sort | Arjun Kumar Kalimuthu |
| collection | DOAJ |
| description | Abstract Spice-rich recipes are referred to as “functional foods” because they include a variety of bioactive chemicals that have health-promoting properties, in addition to their nutritional value. Using pharmacoinformatics-based analysis, we explored the relevance of bioactive chemicals found in Rasam (a South Indian cuisine) against oxidative stress-induced human malignancies. The Rasam is composed of twelve main ingredients, each of which contains a variety of bioactive chemicals. Sixty-six bioactive compounds were found from these ingredients, and their structures were downloaded from Pubchem. To find the right target via graph theoretical analysis (mitogen-activated protein kinase 6 (MAPK6)) and decipher their signaling route, a network was built. Sixty-six bioactive compounds were used for in silico molecular docking study against MAPK6 and compared with known MAPK6 inhibitor drug (PD-173955). The top four compounds were chosen for further study based on their docking scores and binding energies. In silico analysis predicted ADMET and physicochemical properties of the selected compounds and were used to assess their drug-likeness. Molecular dynamics (MD) simulation modelling methodology was also used to analyse the effectiveness and safety profile of selected bioactive chemicals based on the docking score, as well as to assess the stability of the MAPK6-ligand complex. Surprisingly, the discovered docking scores against MAPK6 revealed that the selected bioactive chemicals exhibit varying binding ability ranges between − 3.5 and − 10.6 kcal mol−1. MD simulation validated the stability of four chemicals at the MAPK6 binding pockets, including Assafoetidinol A (ASA), Naringin (NAR), Rutin (RUT), and Tomatine (TOM). According to the results obtained, fifty of the sixty-six compounds showed higher binding energy (− 6.1 to − 10.6 kcal mol−1), and four of these compounds may be used as lead compounds to protect cells against oxidative stress-induced human malignancies. |
| first_indexed | 2024-12-23T03:09:01Z |
| format | Article |
| id | doaj.art-66db49bbc2594b24bb9880c8fad67119 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-23T03:09:01Z |
| publishDate | 2021-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-66db49bbc2594b24bb9880c8fad671192022-12-21T18:02:15ZengNature PortfolioScientific Reports2045-23222021-11-0111111910.1038/s41598-021-01008-9Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancerArjun Kumar Kalimuthu0Theivendren Panneerselvam1Parasuraman Pavadai2Sureshbabu Ram Kumar Pandian3Krishnan Sundar4Sankaranarayanan Murugesan5Damodar Nayak Ammunje6Sattanathan Kumar7Sankarganesh Arunachalam8Selvaraj Kunjiappan9Department of Biotechnology, Kalasalingam Academy of Research and EducationDepartment of Pharmaceutical Chemistry, Swamy Vivekanandha College of PharmacyDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied SciencesDepartment of Biotechnology, Kalasalingam Academy of Research and EducationDepartment of Biotechnology, Kalasalingam Academy of Research and EducationDepartment of Pharmacy, Birla Institute of Technology and Science PilaniDepartment of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied SciencesDeparment of Pharmaceutical Chemistry, Paavai College of Pharmacy and ResearchDepartment of Biotechnology, Kalasalingam Academy of Research and EducationDepartment of Biotechnology, Kalasalingam Academy of Research and EducationAbstract Spice-rich recipes are referred to as “functional foods” because they include a variety of bioactive chemicals that have health-promoting properties, in addition to their nutritional value. Using pharmacoinformatics-based analysis, we explored the relevance of bioactive chemicals found in Rasam (a South Indian cuisine) against oxidative stress-induced human malignancies. The Rasam is composed of twelve main ingredients, each of which contains a variety of bioactive chemicals. Sixty-six bioactive compounds were found from these ingredients, and their structures were downloaded from Pubchem. To find the right target via graph theoretical analysis (mitogen-activated protein kinase 6 (MAPK6)) and decipher their signaling route, a network was built. Sixty-six bioactive compounds were used for in silico molecular docking study against MAPK6 and compared with known MAPK6 inhibitor drug (PD-173955). The top four compounds were chosen for further study based on their docking scores and binding energies. In silico analysis predicted ADMET and physicochemical properties of the selected compounds and were used to assess their drug-likeness. Molecular dynamics (MD) simulation modelling methodology was also used to analyse the effectiveness and safety profile of selected bioactive chemicals based on the docking score, as well as to assess the stability of the MAPK6-ligand complex. Surprisingly, the discovered docking scores against MAPK6 revealed that the selected bioactive chemicals exhibit varying binding ability ranges between − 3.5 and − 10.6 kcal mol−1. MD simulation validated the stability of four chemicals at the MAPK6 binding pockets, including Assafoetidinol A (ASA), Naringin (NAR), Rutin (RUT), and Tomatine (TOM). According to the results obtained, fifty of the sixty-six compounds showed higher binding energy (− 6.1 to − 10.6 kcal mol−1), and four of these compounds may be used as lead compounds to protect cells against oxidative stress-induced human malignancies.https://doi.org/10.1038/s41598-021-01008-9 |
| spellingShingle | Arjun Kumar Kalimuthu Theivendren Panneerselvam Parasuraman Pavadai Sureshbabu Ram Kumar Pandian Krishnan Sundar Sankaranarayanan Murugesan Damodar Nayak Ammunje Sattanathan Kumar Sankarganesh Arunachalam Selvaraj Kunjiappan Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer Scientific Reports |
| title | Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer |
| title_full | Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer |
| title_fullStr | Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer |
| title_full_unstemmed | Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer |
| title_short | Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer |
| title_sort | pharmacoinformatics based investigation of bioactive compounds of rasam south indian recipe against human cancer |
| url | https://doi.org/10.1038/s41598-021-01008-9 |
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