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Adv Pharm Bull. 2019;9(1): 84-92. doi: 10.15171/apb.2019.011
PMID: 31011562        PMCID: PMC6468235

Research Article

In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening

Adib Ghaleb 1 * ORCID, Adnane Aouidate 1 ORCID, Mohammed Bouachrine 2 ORCID, Tahar Lakhlifi 1 ORCID, Abdelouhid Sbai 1

Cited by CrossRef: 14


1- Aarjane M, Slassi S, Ghaleb A, Tazi B, Amine A. Synthesis, biological evaluation, molecular docking and in silico ADMET screening studies of novel isoxazoline derivatives from acridone. Arabian Journal of Chemistry. 2021;14(4):103057 [Crossref]
2- Ghaleb A, Aouidate A, Ayouchia H, Aarjane M, Anane H, Stiriba S. In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening. Journal of Biomolecular Structure and Dynamics. 2022;40(1):143 [Crossref]
3- Prabhu S, Vijayakumar S, Praseetha P. Cyanobacterial metabolites as novel drug candidates in corona viral therapies: A review. Chronic Diseases and Translational Medicine. 2022;8(3):172 [Crossref]
4- Bibi S, Wang Y, Tang D, Kamal M, Yu H. Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy. MC. 2020;17(2):97 [Crossref]
5- Zhao L, Fu L, Li G, Yu Y, Wang J, Liang H, Shu M, Lin Z, Wang Y. Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors. Mol Divers. 2023;27(3):1123 [Crossref]
6- El fadili M, Er-rajy M, Imtara H, Kara M, Zarougui S, Altwaijry N, Al kamaly O, Al Sfouk A, Elhallaoui M. 3D-QSAR, ADME-Tox In Silico Prediction and Molecular Docking Studies for Modeling the Analgesic Activity against Neuropathic Pain of Novel NR2B-Selective NMDA Receptor Antagonists. Processes. 2022;10(8):1462 [Crossref]
7- Rohand T, Ben EL Ayouchia H, Achtak H, Ghaleb A, Derin Y, Tutar A, Tanemura K. Design, synthesis, DFT calculations, molecular docking and antimicrobial activities of novel cobalt, chromium metal complexes of heterocyclic moiety-based 1,3,4-oxadiazole derivatives. Journal of Biomolecular Structure and Dynamics. 2022;40(22):11837 [Crossref]
8- Rasul H. Synthesis, evaluation, in silico ADMET screening, HYDE scoring, and molecular docking studies of synthesized 1-trityl-substituted 1H-imidazoles. J IRAN CHEM SOC. 2023;20(12):2905 [Crossref]
9- Merzouki O, Arrousse N, El Barnossi A, Ech-chihbi E, Fernine Y, Iraqi Housseini A, Rais Z, Taleb M. Eco-friendly synthesis, characterization, in-silico ADMET and molecular docking analysis of novel carbazole derivatives as antibacterial and antifungal agents. Journal of Molecular Structure. 2023;1271:133966 [Crossref]
10- Iwaloye O, Ottu P, Olawale F, Babalola O, Elekofehinti O, Kikiowo B, Adegboyega A, Ogbonna H, Adeboboye C, Folorunso I, Fakayode A, Akinjiyan M, Onikanni S, Shityakov S. Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?. Informatics in Medicine Unlocked. 2023;41:101332 [Crossref]
11- Abdizadeh R, Heidarian E, Hadizadeh F, Abdizadeh T. Investigation of pyrimidine analogues as xanthine oxidase inhibitors to treat of hyperuricemia and gout through combined QSAR techniques, molecular docking and molecular dynamics simulations. Journal of the Taiwan Institute of Chemical Engineers. 2020;113:72 [Crossref]
12- Sharma S, Mittal A. 1,2,4 Triazoles and 1,2,4 Oxadiazoles Scaffold as SGLT2 Inhibitors: Molecular Docking and ADMET Studies. LDDD. 2023;20(11):1799 [Crossref]
13- Ettahiri W, Salim R, Adardour M, Ech-chihbi E, Yunusa I, Alanazi M, Lahmidi S, Barnossi A, Merzouki O, Iraqi Housseini A, Rais Z, Baouid A, Taleb M. Synthesis, Characterization, Antibacterial, Antifungal and Anticorrosion Activities of 1,2,4-Triazolo[1,5-a]quinazolinone. Molecules. 2023;28(14):5340 [Crossref]
14- Abdizadeh R, Ghatreh-Samani K, Hadizadeh F, Abdizadeh T. Structural investigation of isatin-based benzenesulfonamides as carbonic anhydrase isoform IX inhibitors endowed with anticancer activity using molecular modeling approaches. Journal of Molecular Structure. 2021;1229:129735 [Crossref]
15- El fadili M, Er-rajy M, Abdalla M, Abuelizz H, Zarougui S, Alkhulaifi F, Alahmady N, Shami A, Elhallaoui M. In-silico investigations of novel tacrine derivatives potency against Alzheimer's disease. Scientific African. 2024;23:e02048 [Crossref]
16- Sharma S, Mittal A, Khurana N. Utilization of Computational Tools for the Discovery of Schiff Base-based 1, 3, 4-thiadiazole Scaffold as SGLT2 Inhibitors. CST. 2023;18(3) [Crossref]