title: Cheminformatics studies to analyze the therapeutic potential of phytochemicals fromRhazya stricta.
abstract: Rhazya strictais 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 fromR. strictaplant 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.
authors.affiliation: Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.
authors.forename: Abdullah Y
authors.initials: AY
authors.lastname: Obaid
authors.affiliation: Indras Pvt. Ltd, 44-347/6, Tirumalanagar, Moula Ali, Hyderabad, 500040 India.
authors.forename: Sreedhara
authors.initials: S
authors.lastname: Voleti
authors.affiliation: Biotechnology Research Group, Department of Biological Sciences, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.|Department of Biotechnology, Eternal University, Baru Sahib, 173101 India.
authors.forename: Roop Singh
authors.initials: RS
authors.lastname: Bora
authors.affiliation: Biotechnology Research Group, Department of Biological Sciences, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.
authors.forename: Nahid H
authors.initials: NH
authors.lastname: Hajrah
authors.affiliation: Department of Biological Sciences, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.
authors.forename: Abdulkader M Shaikh
authors.initials: AMS
authors.lastname: Omer
authors.affiliation: Biotechnology Research Group, Department of Biological Sciences, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.
authors.forename: Jamal S M
authors.initials: JSM
authors.lastname: Sabir
authors.affiliation: Biotechnology Research Group, Department of Biological Sciences, Faculty of Science, King Abdulaziz University, Jeddah, 21589 Saudi Arabia.|Department of Biotechnology, Eternal University, Baru Sahib, 173101 India.
authors.forename: Kulvinder Singh
authors.initials: KS
authors.lastname: Saini
keywords: Alkaloids; Anti-obesity molecules; Anticancer molecules; Druggability; Physiochemical properties; Rhazya stricta