ArticleIn silico pharmacology2021
Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation.
Article in In silico pharmacology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed.
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- Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study.Molecular diversity · 2024Article
- Prodigiosin Demonstrates Promising Antiviral Activity Against Dengue Virus and Zika Virus in In-silico Study.Analytical science advances · 2024Article
- An In Silico Approach to Discover Efficient Natural Inhibitors to Tie Up Epstein-Barr Virus Infection.Pathogens (Basel, Switzerland) · 2024Article
- Therapeutic potential ofHeliyon · 2024Article
- Identification of novel AKT1 inhibitors from Sapria himalayana bioactive compounds using structure-based virtual screening and molecular dynamics simulations.BMC complementary medicine and therapies · 2024Article
- Identification of potential inhibitor against Leishmania donovani mitochondrial DNA primase through in-silico and in vitro drug repurposing approaches.Scientific reports · 2024Article
- Identification of molecular interactions of pesticides with keratinase for their potential to inhibit keratin biodegradation.In silico pharmacology · 2024Article
- A novel series of dipeptide derivatives containing indole-3-carboxylic acid conjugates as potential antimicrobial agents: the design, solid phase peptide synthesis,RSC advances · 2023Article
- In Vitro and In Silico Evaluation of Antiproliferative Activity of New Isoxazolidine Derivatives Targeting EGFR: Design, Synthesis, Cell Cycle Analysis, and Apoptotic Inducers.Pharmaceuticals (Basel, Switzerland) · 2023Article
- 2D-QSAR, molecular docking, drug-likeness, and ADMET/pharmacokinetic predictions of some non-small cell lung cancer therapeutic agents.Journal of Taibah University Medical Sciences · 2023Article
- Antihypertensive activity of roasted cashew nut in mixed petroleum fractions-induced hypertension: AnHeliyon · 2022Article
- Phytochemical Analysis, Antioxidant, and Antimicrobial Activities ofAntioxidants (Basel, Switzerland) · 2022Article
- In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia.Scientific reports · 2022Article
- Synthesis, Molecular Modeling Study, and Quantum-Chemical-Based Investigations of Isoindoline-1,3-diones as Antimycobacterial Agents.ACS omega · 2022Article
- Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation.Frontiers in nutrition · 2022Article
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4 authors.
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Abstract
Pharmacophore modelling studies have been performed for a series of 2,4-disubstituted-pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase inhibitors. The high scoring AARR.15 hypothesis was selected as the best pharmacophore model with the highest survival score of 3.436 having two hydrogen bond acceptors and two aromatic ring features. Pharmacophore-based virtual screening followed by structure-based yielded the six molecules (ZINC17013227, ZINC17013215, ZINC9573324, ZINC9573445, ZINC24023331 and ZINC17013503) from the ZINC database with significant in silico predicted activity and strong binding affinity towords the EGFR L858R/T790M tyrosine kinase. In silico toxicity and cytochrome profiling indicates that all the 06 virtually screened compounds were substrate/inhibitors of the CYP-3A4 metabolizing enzyme and were non-carcinogenic and devoid of Ames mutagenesis. Density functional theory (DFT) and molecular dynamic (MD) simulation further validated the obtained hits. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-021-00113-x.
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