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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Autores principales:	Arjun Kumar Kalimuthu, Theivendren Panneerselvam, Parasuraman Pavadai, Sureshbabu Ram Kumar Pandian, Krishnan Sundar, Sankaranarayanan Murugesan, Damodar Nayak Ammunje, Sattanathan Kumar, Sankarganesh Arunachalam, Selvaraj Kunjiappan
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/66db49bbc2594b24bb9880c8fad67119
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spelling	oai:doaj.org-article:66db49bbc2594b24bb9880c8fad671192021-11-08T10:55:24ZPharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer10.1038/s41598-021-01008-92045-2322https://doaj.org/article/66db49bbc2594b24bb9880c8fad671192021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-01008-9https://doaj.org/toc/2045-2322Abstract 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.Arjun Kumar KalimuthuTheivendren PanneerselvamParasuraman PavadaiSureshbabu Ram Kumar PandianKrishnan SundarSankaranarayanan MurugesanDamodar Nayak AmmunjeSattanathan KumarSankarganesh ArunachalamSelvaraj KunjiappanNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-19 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q 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
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.
format	article
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
title	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_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_sort	pharmacoinformatics-based investigation of bioactive compounds of rasam (south indian recipe) against human cancer
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/66db49bbc2594b24bb9880c8fad67119
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Pharmacoinformatics-based investigation of bioactive compounds of Rasam (South Indian recipe) against human cancer

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