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In silico search of triple mutant T790M/C797S allosteric inhibitors to conquer acquired resistance problem in non-small cell lung cancer (NSCLC): a combined approach of structure-based virtual screening and molecular dynamics simulation.
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Results indicate that the virtual screened compounds could be potential leads for the further development of new allosteric EGFR T790M/C797S inhibitors to overcome the problem of drug resistance.Abstract:
Third generation EGFR inhibitor osimertinib was approved as the first-line treatment for EGFR T790M mutation-positive Non-Small Cell Lung Cancer (NSCLC) patients in 2017. However, EGFR tertiary Cys...read more
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Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations.
Rafat Zrieq,Iqrar Ahmad,Mejdi Snoussi,Emira Noumi,Marcello Iriti,Fahad D. Algahtani,Harun M. Patel,Mohd Saeed,Munazzah Tasleem,Shadi Sulaiman,Kaïss Aouadi,Kaïss Aouadi,Adel Kadri,Adel Kadri +13 more
TL;DR: In this paper, tomatidine and patchouli alcohol have been selected as potential drugs for combating the SARS-CoV-2 infection and molecular docking analyses revealed that both drugs can bind the active site of 3CLpro, PLpro, NSP15, COX-2 and PLA2 targets with a number of important binding interactions.
Journal ArticleDOI
The new opportunities in medicinal chemistry of fourth-generation EGFR inhibitors to overcome C797S mutation
TL;DR: The recent advances in medicinal chemistry of fourth-generation EGFR-TKIs are discussed, as well as further discussed the clinical challenges and future prospects of treating patients with EGFR mutations resistant to third-generationEGFR- TKIs.
Journal ArticleDOI
Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors.
TL;DR: In this article, a structure-based virtual screening approach was used to address the toxicity problems associated with Bedaquiline, and the results showed that CID15947587 could be a useful template for further optimizing the MDR-TB inhibitor.
Journal ArticleDOI
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.
TL;DR: In this paper, pharmacophore modeling studies have been performed for a series of 2,4-disubstituted pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase inhibitors.
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Synthesis, Molecular Modelling Study of the Methaqualone Analogues as Anti-Convulsant Agent with Improved Cognition Activity and Minimized Neurotoxicity
Iqrar Ahmad,Harun M. Patel,Xonqulov Sherali Xursanaliyevich,Sazedur Rahman Akand,Matin Shaikh,Rahul Pawara,Manjula Sn,Harun M. Patel +7 more
TL;DR: In this paper, methaqualone derivatives were synthesized and assessed for their anti-convulsant activity with ED50 values of 132.23 mg, 120.34 mg, 100.78 mg, 145.89 mg, and 148.46 mg, respectively.
References
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Journal ArticleDOI
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