Bioinformatics and Network Pharmacology of the First Crystal Structured Clerodin: Anticancer and Antioxidant Potential against Human Breast Carcinoma Cell

Abstract

Clerodin was isolated from the medicinal plant Clerodendrum infortunatum, and CSD search showed the first crystal structure of clerodin by a single-crystal X-ray diffraction study. We checked its binding potential with target proteins by docking and conducted network pharmacology analysis, ADMET analysis, in silico pathway analysis, normal mode analysis (NMA), and cytotoxic activity studies to evaluate clerodin as a potential anticancer agent. The cell viability studies of clerodin on the human breast carcinoma cell line (MCF-7) showed toxicity on MCF-7 cells but no toxicity toward normal human lymphocyte cells (HLCs). The anticancer mechanism of clerodin was validated by its enhanced capacity to produce intracellular reactive oxygen species (ROS) and to lower the reduced glutathione content in MCF-7 cells.

Inhibition of Human Colorectal Cancer by a Natural Product 7-Acetylhorminone and Interactions with BSA/HSA: Multispectral Analysis and In Silico and In Vitro Studies

“…Molecular docking methods, − Normal Mode Analysis, and ADMET Prediction − are described in our previous works , and elaborated on in the Supporting Information.…”

“…The standard procedure for in vitro studies was performed from our previous paper , and described elaborately in the Supporting Information. The experiment with HCT-116 cells and HOR at their respective IC 50 doses was done in a CO 2 incubator.…”

“…Practically 25% of the entire drugs exist because of the involvement of natural products 6,7 from medicinally significant plants, whereas approximately 60% of all drugs on the market are encouraged from plant-derived natural products. 8,9 To elaborate, the scheme of metformin making, which is used in the management of both the types of diabetes, is encouraged by Galegine, from Galega of f icinalis L. 10 Papaverine, the phytoconstituent obtained from Papaver somniferum, paved the way for the construction of the semisynthetic medicine verapamil for hypertension. 11 In this article, we have reported the application of ADMET sieves to obtain the set of the most drugable phytochemicals and computational docking on the protein target obtained from the most connected gene with the phytochemicals to get the best one, with which we move onto in vitro experiments.…”

“…The variety in natural–chemical entities functions as an important note of prospective bioactive phytoconstituents in the improvement of fresh moieties by revealing novel structural analogues for new leads and drugs, opening routes for pharmacophore modeling and structural design to harvest extremely potent, harmless, and economical drugs. Practically 25% of the entire drugs exist because of the involvement of natural products , from medicinally significant plants, whereas approximately 60% of all drugs on the market are encouraged from plant-derived natural products. , To elaborate, the scheme of metformin making, which is used in the management of both the types of diabetes, is encouraged by Galegine, from Galega officinalis L . Papaverine, the phytoconstituent obtained from Papaver somniferum , paved the way for the construction of the semisynthetic medicine verapamil for hypertension …”