Phytochemicals as an active pharmaceutical ingredient of Ocimum sanctum and Azadirachta indica: a theoretical screening study

Plants, also known as Phyto, are the most abundant source of medications in traditional medicine, contemporary medicine, nutraceuticals, pharmaceutical intermediates, dietary supplements, and artificial synthesis reagents. Medicinal plants are a great source of nutrition and are bestowed by nature, and their variability is diverse in different parts of the world. Alkaloids, tannins, flavonoids, and phenolic chemicals are plants’ most significant chemically active (biologically active) elements. Flavonoids, tannins, terpenoids, and saponins are termed phytochemicals and are present in most wild plants’ leaves and stems. A simple but exciting domestic plant is Ocimum sanctum, while alkaloids are absent in it. In comparison, Neem (Azadirachta indica) has a wide range of active pesticide compounds known as “triterpenes,” or more precisely, “limonoids.” The present research article aims at theoretical DFT analyzes of selected phytochemicals like Epicatechin and Quercetin to study their reactivity pattern. Compared to other known phytochemicals in neem and Tulsi, these two are selected based on FMO formalism. This is followed by their molecular docking analyzes to study the interaction with BSA and CDK2 protein. Detailed hydrophobic analyzes are reported using these phytochemicals which enable effective prescreening prior to experimentation to establish them as an active pharmaceutical ingredient.