Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice
Medicinal plants have been exploited for therapeutic purposes since the dawn of civilization and have long been acknowledged essential to human health. The purpose of this research is to examine the scientific evidence for using the therapeutic herbal plants Thalictrum foliolosum DC. and Cordia dich...
| Main Authors: | , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-12-01
|
| Series: | Biomedicine & Pharmacotherapy |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S0753332222012872 |
| _version_ | 1811308622472282112 |
|---|---|
| author | Disha Raghuvanshi Sunil Kumar Monu Kumar Shukla Deepak Kumar Dinesh Kumar Rachna Verma Eugenie Nepovimova Marian Valko Suliman Y. Alomar Saleh H. Alwasel Kamil Kuca |
| author_facet | Disha Raghuvanshi Sunil Kumar Monu Kumar Shukla Deepak Kumar Dinesh Kumar Rachna Verma Eugenie Nepovimova Marian Valko Suliman Y. Alomar Saleh H. Alwasel Kamil Kuca |
| author_sort | Disha Raghuvanshi |
| collection | DOAJ |
| description | Medicinal plants have been exploited for therapeutic purposes since the dawn of civilization and have long been acknowledged essential to human health. The purpose of this research is to examine the scientific evidence for using the therapeutic herbal plants Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. to treat hepatitis illness. The fundamental explanation for the therapeutic relevance of these plants is phytochemicals, which were evaluated qualitatively and quantitatively in three separate extracts with different solvent properties (methanol-polar, chloroform-non-polar, and aqueous-polar as one of the bases of traditional use). Flavonoids, phenols, tannins, saponins, and alkaloids were all evaluated for their presence in plant extracts, and it was observed that methanolic extract had the highest content of phytochemicals among different extracts whereas, the aqueous extract showed least amount of phytochemicals. Additionally, the antioxidant activity of these plants was also evaluated and methanolic extract was revealed with potential antioxidant activity, as also evidenced by the lowest half inhibitory concentration (IC50) values in the DPPH, ABTS, and high %inhibition in µM Fe equivalent of FRAP assays. Following that, the dominant phytochemicals were investigated using ultra-high performance liquid chromatography from the selected plants. Furthermore, default docking algorithms were used to appraise the dominant phytoconstituents for their in-silico investigation, in which rutin was found with the highest binding affinity (8.2 kcal/mol) and interaction with receptor which is further involved in causing jaundice. The receptor is infact an enzyme that is sphingomyelin phosphodiesterase Leptospira interrogans (PDB: 5EBB) which is holded back in its position by rutin and do not interact with Leptospira inferrogans spp which causes jaundice. Overall, the study suggested that these herbs have significant therapeutic properties, and their in-silico analysis strongly recommends further clinical investigations to get insight into the mechanisms of action in curing variety of diseases. |
| first_indexed | 2024-04-13T09:26:31Z |
| format | Article |
| id | doaj.art-48dd5a6110a0430ab6c6da6d376c7a5a |
| institution | Directory Open Access Journal |
| issn | 0753-3322 |
| language | English |
| last_indexed | 2024-04-13T09:26:31Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Biomedicine & Pharmacotherapy |
| spelling | doaj.art-48dd5a6110a0430ab6c6da6d376c7a5a2022-12-22T02:52:25ZengElsevierBiomedicine & Pharmacotherapy0753-33222022-12-01156113898Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundiceDisha Raghuvanshi0Sunil Kumar1Monu Kumar Shukla2Deepak Kumar3Dinesh Kumar4Rachna Verma5Eugenie Nepovimova6Marian Valko7Suliman Y. Alomar8Saleh H. Alwasel9Kamil Kuca10School of Biological and Environmental Sciences, Shoolini University of Biotechnology and Management Sciences, Solan 173229, Himachal Pradesh, IndiaDepartment of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Shoolini University, Solan 173229, Himachal Pradesh, IndiaDepartment of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Shoolini University, Solan 173229, Himachal Pradesh, IndiaDepartment of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Shoolini University, Solan 173229, Himachal Pradesh, IndiaSchool of Bioengineering and Food Technology, Shoolini University of Biotechnology and Management Sciences, Solan 173229, Himachal Pradesh, IndiaSchool of Biological and Environmental Sciences, Shoolini University of Biotechnology and Management Sciences, Solan 173229, Himachal Pradesh, India; Correspondence to: Faculty of Sciences, Shoolini University of Biotechnology and Management Sciences, Solan 173229, India.Department of Chemistry, Faculty of Science, University of Hradec Kralove, 50003 Hradec Kralove, Czech RepublicFaculty of Chemical and Food Technology, Slovak University of Technology, 81237 Bratislava, Slovakia; Zoology Department, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaZoology Department, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaZoology Department, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, Faculty of Science, University of Hradec Kralove, 50003 Hradec Kralove, Czech Republic; Faculty of Chemical and Food Technology, Slovak University of Technology, 81237 Bratislava, Slovakia; Andalusian Research Institute in Data Science and Computational Intelligence (DaSCI), University of Granada, 18071 Granada, Spain; Corresponding author at: Department of Chemistry, Faculty of Science, University of Hradec Kralove, 50003 Hradec Kralove, Czech Republic.Medicinal plants have been exploited for therapeutic purposes since the dawn of civilization and have long been acknowledged essential to human health. The purpose of this research is to examine the scientific evidence for using the therapeutic herbal plants Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. to treat hepatitis illness. The fundamental explanation for the therapeutic relevance of these plants is phytochemicals, which were evaluated qualitatively and quantitatively in three separate extracts with different solvent properties (methanol-polar, chloroform-non-polar, and aqueous-polar as one of the bases of traditional use). Flavonoids, phenols, tannins, saponins, and alkaloids were all evaluated for their presence in plant extracts, and it was observed that methanolic extract had the highest content of phytochemicals among different extracts whereas, the aqueous extract showed least amount of phytochemicals. Additionally, the antioxidant activity of these plants was also evaluated and methanolic extract was revealed with potential antioxidant activity, as also evidenced by the lowest half inhibitory concentration (IC50) values in the DPPH, ABTS, and high %inhibition in µM Fe equivalent of FRAP assays. Following that, the dominant phytochemicals were investigated using ultra-high performance liquid chromatography from the selected plants. Furthermore, default docking algorithms were used to appraise the dominant phytoconstituents for their in-silico investigation, in which rutin was found with the highest binding affinity (8.2 kcal/mol) and interaction with receptor which is further involved in causing jaundice. The receptor is infact an enzyme that is sphingomyelin phosphodiesterase Leptospira interrogans (PDB: 5EBB) which is holded back in its position by rutin and do not interact with Leptospira inferrogans spp which causes jaundice. Overall, the study suggested that these herbs have significant therapeutic properties, and their in-silico analysis strongly recommends further clinical investigations to get insight into the mechanisms of action in curing variety of diseases.http://www.sciencedirect.com/science/article/pii/S0753332222012872JaundiceHyperbilirubinemiaBioactive compoundsAntioxidantsMolecular dynamicsAntitoxicity |
| spellingShingle | Disha Raghuvanshi Sunil Kumar Monu Kumar Shukla Deepak Kumar Dinesh Kumar Rachna Verma Eugenie Nepovimova Marian Valko Suliman Y. Alomar Saleh H. Alwasel Kamil Kuca Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice Biomedicine & Pharmacotherapy Jaundice Hyperbilirubinemia Bioactive compounds Antioxidants Molecular dynamics Antitoxicity |
| title | Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice |
| title_full | Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice |
| title_fullStr | Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice |
| title_full_unstemmed | Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice |
| title_short | Assessment of phytochemicals, antioxidants and in-silico molecular dynamic simulation of plant derived potential inhibitory activity of Thalictrum foliolosum DC. and Cordia dichotoma G. Forst. against jaundice |
| title_sort | assessment of phytochemicals antioxidants and in silico molecular dynamic simulation of plant derived potential inhibitory activity of thalictrum foliolosum dc and cordia dichotoma g forst against jaundice |
| topic | Jaundice Hyperbilirubinemia Bioactive compounds Antioxidants Molecular dynamics Antitoxicity |
| url | http://www.sciencedirect.com/science/article/pii/S0753332222012872 |
| work_keys_str_mv | AT disharaghuvanshi assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT sunilkumar assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT monukumarshukla assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT deepakkumar assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT dineshkumar assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT rachnaverma assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT eugenienepovimova assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT marianvalko assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT sulimanyalomar assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT salehhalwasel assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice AT kamilkuca assessmentofphytochemicalsantioxidantsandinsilicomoleculardynamicsimulationofplantderivedpotentialinhibitoryactivityofthalictrumfoliolosumdcandcordiadichotomagforstagainstjaundice |