Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations.

Autor: Baassi, Mouna¹ (AUTHOR), Moussaoui, Mohamed¹ (AUTHOR), Soufi, Hatim¹ (AUTHOR), Rajkhowa, Sanchaita² (AUTHOR) s_rajkhowa@dibru.ac.in, Sharma, Ashwani³ (AUTHOR), Sinha, Subrata² (AUTHOR), Belaaouad, Said¹ (AUTHOR)

Publikováno v: PLoS ONE. 4/20/2023, Vol. 17 Issue 4, p1-28. 28p.

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Design and Optimization of Quinazoline Derivatives as Potent EGFR Inhibitors for Lung Cancer Treatment: A Comprehensive QSAR, ADMET, and Molecular Modeling Investigation.

Autor: Moussaoui M; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco., Baammi S; Bioinformatics Laboratory, College of Computing, Mohammed VI Polytechnic University, Ben Guerir 20670, Morocco., Soufi H; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco., Baassi M; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco., Salah M; Team of Chemoinformatics Research and Spectroscopy and Quantum Chemistry, Department of Chemistry, Faculty of Science, University Chouaib Doukkali, B. P. 20, El Jadida 2300, Morocco., Allali AE; Bioinformatics Laboratory, College of Computing, Mohammed VI Polytechnic University, Ben Guerir 20670, Morocco., Mohammed BE; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco.; Laboratory of Nernest Technology, 163 Willington Street, Sherbrook, Quebec J1H5C7, Canada., Daoud R; Chemical and Biochemical Sciences-Green Processing Engineering, Mohammed VI Polytechnic University, Ben Guerir 43150, Morocco., Belaaouad S; Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco.

Publikováno v: ACS omega [ACS Omega] 2024 Nov 08; Vol. 9 (46), pp. 45842-45857. Date of Electronic Publication: 2024 Nov 08 (Print Publication: 2024).