Author:
Rashid Maryam,Maqbool Ayesha,Shafiq Nusrat,Bin Jardan Yousef A.,Parveen Shagufta,Bourhia Mohammed,Nafidi Hiba-Allah,Khan Rashid Ahmed
Abstract
Breast cancer covers a large area of research because of its prevalence and high frequency all over the world. This study is based on drug discovery against breast cancer from a series of imidazole derivatives. A 3D-QSAR and activity atlas model was developed by exploring the dataset computationally, using the machine learning process of Flare. The dataset of compounds was divided into active and inactive compounds according to their biological and structural similarity with the reference drug. The obtained PLS regression model provided an acceptable r2 = 0.81 and q2 = 0.51. Protein-ligand interactions of active molecules were shown by molecular docking against six potential targets, namely, TTK, HER2, GR, NUDT5, MTHFS, and NQO2. Then, toxicity risk parameters were evaluated for hit compounds. Finally, after all these screening processes, compound C10 was recognized as the best-hit compound. This study identified a new inhibitor C10 against cancer and provided evidence-based knowledge to discover more analogs.
Reference45 articles.
1. Imidazole derivatives, synthesis and biological activity;Abbasov;Process. Petrochem. oil-refining,2012
2. Design and synthesis of novel imidazole derivatives possessing triazole pharmacophore with potent anticancer activity, and in silico ADMET with GSK-3β molecular docking investigations;Al-Blewi;Int. J. Mol. Sci.,2021
3. Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases;Al-Janabi;J. Mol. Struct.,2021
4. 3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7;Alam;Sci. Rep.,2017
5. 3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition;Alam;Sci. Rep.,2019
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