Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

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.

Synthesis, characterization and antibacterial activity of silver nanoparticles using Rhazya stricta

“…It is a small, glabrous, erect shrub that contains alkaloids, flavonoids and phenolic compounds (Bukhari, Al-Otaibi & Ibhrahim, 2017). R. stricta is also known as Harmal, widely distributed in Saudi Arabia and South Asia (Bukhari, Al-Otaibi & Ibhrahim, 2017; Obaid et al, 2017). Seed oil from Harmal is considered a potential rich source of d-tocopherol, a major form of vitamin E (Nehdi et al, 2016).…”

The Benefits of In Silico Modeling to Identify Possible Small-Molecule Drugs and Their Off-Target Interactions

“…It is interesting that these relatively recent efforts in developing methods for target fishing did not result in the expected progress of identifying targets for molecules with known activity and the number of publications does not reflect the promise that these methods offer. There are some examples of useful applications that arose from application of one or a combination of several methods that led to, for example, the discovery and experimental validation of novel mechanisms of inhibition in Magnaporthe oryzae by a chalcone-based inhibitor [63] and identification of ten phytochemicals from Rhazya stricta that may have good anticancer activities [64]. There are also some examples where these services enabled scaffold hopping in identification of novel inhibitors for treatment of type 2 diabetes [65] and small lung cancer [66].…”

Production and Properties of Starch Citrates—Current Research

“…Citric acid (2-hydroxypropane-1,2,3 tricarboxylic acid, C 6 H 8 O 7 ) itself is recognized as a safe food additive (GRAS) and is used widely in the food, cosmetic, and pharmaceutical industries [ 5 ]. The use of citric acid is considered safe for both the natural environment and human health [ 6 ]. The JECFA (Joint FAO/WHO Expert Committee on Food Additives) monograph on modified starches does not set any particular limitations on the use of starch citrate [ 7 ].…”

“…A method for the production of its starch esters was patented in 1949 [ 8 ], whereas a preparation of starch crosslinked with this acid was patented in 1960 [ 9 ]. Citric acid is relatively often used in current investigations addressing starch modifications [ 6 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 ]. Mainly it serves as an acidity regulator.…”