Computational Analysis Of Phytochemicals Extracted From The Flowers Of Nyctanthes Arbortristis L For The Design And Development Of Lead Compounds For Rheumatoid Arthritis

Abstract

Owing to the richness of the phytochemicals and their corresponding pharmacological activities, newlinethe plant extracts are promising alternatives to synthetic chemical compounds. newlineNyctanthes arbor-tristis L (NAT) is the most useful and widespread traditional plant in the Indian newlinesubcontinent with a reservoir of secondary metabolites useful for defense against various newlinediseases. With this view, the current work focuses on evaluating comparative phytochemical newlineprofiles of various parts of the Indian medicinal plant NAT. The focus of the study is on the newlinecomprehensive investigation of ethanolic extracts of bioactive compounds from the calyx and newlinecorolla of this plant as there are very few literature reports on the chemical constituents of the newlineindividual parts of the flower. newlineThe qualitative and quantitative analysis of the ethanolic extracts from various parts of the plant newlinewas carried out along with the extensive characterization through FTIR, GCMS and LCMS for the newlineidentification of the phytochemicals. Preliminary results of the study indicated the presence of the newlineflavonoids, tannins, phenols, saponins, coumarins, terpenoids, carbohydrates, lipids, steroids and newlinevitamins. newlineInterestingly very different phytochemical profiles were observed from spectral analysis that newlinerevealed the presence of 77 compounds in calyx, 125 compounds in corolla, 12 compounds in newlinebark and 22 compounds in leaves. We compared the obtained compounds structures with known newlinetherapeutic categories based on the literature and structural similarity. Further, there are also some newlinereports of the antiarthritic potential of the plant in Indian Ayurveda pharmacopeia and newlineethnobotany. We observed that the structures of the compounds identified from the NAT extracts newlinewere similar to the known category of compounds to validate this hypothesis, we designed an in newlinesilico strategy and carried out comprehensive comparative computational analysis using both newlinechemoinformatics and bioinformatics techniques. newlineBased on chemoinformatics study and chemical diversity space analysis it was