Modern In Silico Molecular Docking Perspective for Investigation of Rindera lanata Bunge var. lanata targeting: Phytochemical Profile, Phytotoxicity and Bioactivity Assays

Background: Finding herbal herbicides with biodegradability and selectivity against weeds is an interesting and vital challenge for human health. The study was considered to analyze the phytochemical profile, phytotoxicity and biological activities of Rindera lanata together with a molecular docking perspective. The study was considered to analyze the phytochemical profile, phytotoxicity and biological activities of Rindera lanata together with a molecular docking perspective. Methods: Aerial parts of R. lanata were successively solvent extracted with the Soxhlet apparatus, followed by maceration. Different chromatography methods were employed to isolate and purify the major compounds of the plant. The compounds were assigned by spectroscopic methods, containing 1D and 2D NMR (Nuclear Magnetic Resonance). Several in vitro antioxidant assays, together with an antimicrobial assay, alongside the allelopathic property on the germination of Cuscuta campestris seeds, were assessed upon the extracts. As a final point, molecular docking was conducted to evaluate the interactions among the identified compounds with 4-hydroxyphenyl pyruvate dioxygenase (HPPD), glutamine synthetase (GS), and acetohydroxyacid synthetase (AHAS). Results: Phytochemical analysis of the extracts led to the identification of a new flavonoid 3, 5, 4’-tri-O-methylquercetin (1), apigenin (2), chrysoeriol (3), luteolin-7-O-glucoside (4) and rutin (5). It was exposed that ethyl acetate extract not only illustrated the highest antioxidant effect in all the in vitro assays but also exhibited the maximum antibacterial effect against Staphylococcus epidermidis. Effectively, it showed conventional allelopathic activity in preventing germination, seedling length and seedling weight growth of C. campestris seeds, as well as a concentration-dependent enhancement (p≤0.05). Docking analysis results indicated that rutin had a good affinity for HPPD, GS and AHAS enzymes, with docking score values of -11.454, -10.422 and -10.152 kJ/mol, respectively. Conclusion: The present study suggested that isolated flavonoids from R. lanata could be used as the lead compounds in the development of natural herbicides for strong bonds in the active region of HPPD, GS and AHAS enzymes.