Bioactive Compounds from Nyctanthes arbor tristis Linn as Potential Inhibitors of Janus Kinases (JAKs) Involved in Rheumatoid Arthritis.

Nyctanthes arbor tristis L (NAT) is one of the herbal plants whose parts are commonly used to treat diverse ailment including RA. Although the etiology of the autoimmune disorder RA is still unclear, actions of cytokines have been greatly associated with the mechanism of RA. Despite the huge development of drugs to combat this disorder, the search for alternative medicine is increasing due to the adverse effects of these synthetic drugs. Here, the ability of 30 selected bioactive compounds from the parts of NAT to bind effectively to target proteins of the Janus kinases as a potent inhibitor was predicted in an in silico manner through molecular docking procedure using Autodock 4.2.6 and their interactions visualized using Discovery Studio, followed by evaluating the physiochemical and ADMET properties of compounds of the lowest binding energy comparable to the reference drug baricitinib. Comparing the predicted target information with the standard drug baricitinib, 7 bioactive compounds may be potential lead drug for the treatment of RA owing to their lowest binding energy ranging from - 7.0 kcal/mol to - 10.49 kcal/mol and their pharmacokinetics properties. This can be used for further in vivo and in vitro studies to establish their potency as JAKs inhibitors to treat RA.

Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study.

Drug delivery in a safe manner is a major challenge in the drug development process. Growth factor receptors (GFRs) are known to have profound roles in the growth and progression of cancerous cells making these receptors a therapeutic target in the effective treatment of cancer. This work focused on exploring bioactive compounds that can target GFRs using in silico method. In this study, 50 bioactive compounds from different plant sources were screened as anticancer agent against GFRs using drug likeness parameters of Lipinski's rule of five. The molecular docking was performed between phytochemicals and GFRs. Ligands with acceptable drug likeness and binding energy comparable to the standard drugs were further screened to determine their pharmacokinetic activities. This study showed phytochemicals with the binding energy comparable with the standard drugs (Dovitinib and Gefitinib), while ADME, bioactivity score, and bioavailability radar analysis gave further insight on these compounds as potent anticancer agents.