Abstract
Rhazya stricta is a unique medicinal plant source for many indole alkaloids, non-alkaloids, flavonoids, triterpenes and other unknown molecules with tremendous potential for therapeutic applications against many diseases. In the present article, we generated computational data on predictive properties and activity across two key therapeutic areas of cancer and obesity, and corresponding cheminformatics studies were carried out to examine druggable properties of these alkaloids. Computed physiochemical properties of the 78 indole alkaloids from R. stricta plant using industry-standard scientific molecular modeling software and their predictive anti-cancer activities from reliable web-source technologies indicate their plausible therapeutic applications. Their predictive ADME properties are further indicative of their drug-like-ness. We believe that the top-ranked molecules with anti-cancer activity are clearly amenable to chemical modifications for creating potent, safe and efficacious compounds with the feasibility of generating new chemical entities after pre-clinical and clinical studies.
Highlights
Rhazya stricta Decsne (Apocynaceae family), a traditional herbal medicinal plant from Western and South Asia, has been shown to have multiple pharmacological effects due to the presence of over 100 alkaloids [1–3]
An alkaloid isolated from R. stricta leaves, was shown to affect arachidonic acid metabolism in human blood [4]
The biochemical parameters including blood lipid profile concentrations, liver enzyme activities and kidney functions were analyzed in rats [8]
Summary
Rhazya stricta Decsne (Apocynaceae family), a traditional herbal medicinal plant from Western and South Asia, has been shown to have multiple pharmacological effects due to the presence of over 100 alkaloids [1–3]. Understanding qualitative correlation of structures to their chemical druggability, IP potential, and their applicability towards a therapeutic area would be worth exploring prior to pre-clinical studies Availability of this plant (R. stricta), its phytochemical constituents largely in Arabian and South Asian region makes it worth studying through computational, synthetic, and biological view point. Along with RO5, the new molecules have to adhere to certain parameters which yield favorable ADMET outcome of an oral drug We further evaluated these molecules for therapeutic activity, including anticancer, anti-obesity, anti-inflammatory, and anti-bacterial properties. These predictions are indicative only, the value of predictions in various target classes and therapeutic areas would be very useful for future experimental studies. Their metabolic fate with key enzymes such as P450’s is predicted for probable drug–drug and drug-target (P450) interactions (reviewed in [16, 17])
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