Molecular Docking Strategy to Design Novel V600E-BRAF Kinase Inhibitors with Prediction of Their Drug-Likeness and Pharm

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ORIGINAL ARTICLE

Molecular Docking Strategy to Design Novel V600E‑BRAF Kinase Inhibitors with Prediction of Their Drug‑Likeness and Pharmacokinetics ADMET Properties Abdullahi Bello Umar1 · Adamu Uzairu1 · Gideon Adamu Shallangwa1 · Sani Uba1 Received: 4 July 2020 / Accepted: 31 October 2020 © The Tunisian Chemical Society and Springer Nature Switzerland AG 2020

Abstract Molecular docking investigation was conducted to predict the feasibility of some selected molecules from the PubChem database as anti-cancer drug candidates, via V600E-BRAF inhibition with help of docking software Molegro Virtual Docker (MVD). The docking result demonstrates that Dermocybin (DMB), Anthra[1,9-cd]pyrazol-6(2H)-one der (APD), and Bisantrene (BSN) HCl best inhibit V600E-BRAF when compared with other molecules within the dataset. These molecules were further used in designing novel potent anti-cancer molecules by attaching some potent substituents. The docking results of the designed molecules revealed a good MolDock score (

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