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

• Published in: Biomedicine & pharmacotherapy Vol. 156; p. 113898
• Main Authors: Raghuvanshi, Disha, Kumar, Sunil, Shukla, Monu Kumar, Kumar, Deepak, Kumar, Dinesh, Verma, Rachna, Nepovimova, Eugenie, Valko, Marian, Alomar, Suliman Y., Alwasel, Saleh H., Kuca, Kamil
• Format: Journal Article
• Language: English
• Published: Elsevier Masson SAS 01.12.2022; Elsevier
• Subjects: Antioxidants; Antitoxicity; Bioactive compounds; Hyperbilirubinemia; Jaundice; Molecular dynamics; TFLA; Cf; TFRC; TFRA; TPC; CDLC; Molecular dynamics; CDLA; Antitoxicity; TFRM; PPM; ADMET; TFLC; FeSO4; TFC; Antioxidants; Hyperbilirubinemia; Bioactive compounds; MD; ME; FRAP; MDR; UHPLC; WHO; AA; H2SO4; Jaundice; CE; GAE or GA; Dg; AE; DPPH; AA/g; BCG; RMSF; SOD; RMSD; RE; ND; TAE; CDLM; ABTS
• ISSN: 0753-3322; 1950-6007
• DOI: 10.1016/j.biopha.2022.113898

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. [Display omitted] •Different phytochemicals were derived from the Thalictrum foliolosum and Cordia dichotoma extracts.•Methanolic extracts of T. foliolosum and C. dichotoma exhibited the best antioxidant activity.•In-silico studies confirm the involvement of flavonoids, notably rutin & caffeic acid as antioxidants with jaundice-healing property.•Overall, the phytoconstituents proved to be useful for diseases associated with oxidative stress, primarily jaundice.