2D and 3D-QSAR Modeling of 1H‑Pyrazole Derivatives as EGFR Inhibitors: Molecular Docking, and Pharmacokinetic Profiling

[1]  T. Rungrotmongkol,et al.  Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity , 2022, Scientific reports.

[2]  A. Uzairu,et al.  Structure Based Design of Some Novel 3-Methylquinoxaline Derivatives Through Molecular Docking and Pharmacokinetics Studies as Novel VEGFR-2 Inhibitors , 2022, Chemistry Africa.

[3]  M. Saadi,et al.  Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor , 2022, Journal of Molecular Structure.

[4]  A. Uzairu,et al.  Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents , 2022, Bulletin of the National Research Centre.

[5]  S. Tekin,et al.  Preparation, DFT calculations, docking studies, antioxidant, and anticancer properties of new pyrazole and pyridine derivatives , 2022, Journal of biochemical and molecular toxicology.

[6]  M. Saadi,et al.  Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity , 2022, Journal of Molecular Structure.

[7]  M. Salavati‐Niasari,et al.  Green synthesis of DyBa2Fe3O7.988/DyFeO3 nanocomposites using almond extract with dual eco-friendly applications: Photocatalytic and antibacterial activities , 2022, International Journal of Hydrogen Energy.

[8]  A. Uzairu,et al.  In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line , 2022, Bulletin of the National Research Centre.

[9]  A. Uzairu,et al.  Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents , 2021, Bulletin of the National Research Centre.

[10]  M. Salavati‐Niasari,et al.  Synthesis, characterization and application of Co/Co3O4 nanocomposites as an effective photocatalyst for discoloration of organic dye contaminants in wastewater and antibacterial properties , 2021 .

[11]  Xianhai Lv,et al.  Discovery of Novel Pyrazole Carboxylate Derivatives Containing Thiazole as Potential Fungicides. , 2021, Journal of agricultural and food chemistry.

[12]  A. Alsayari,et al.  Anticolon Cancer Properties of Pyrazole Derivatives Acting through Xanthine Oxidase Inhibition , 2021, Journal of oncology.

[13]  Aiping Lu,et al.  ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties , 2021, Nucleic Acids Res..

[14]  M. Salavati‐Niasari,et al.  Dy 2 BaCuO 5 /Ba 4 DyCu 3 O 9.09 S‐scheme heterojunction nanocomposite with enhanced photocatalytic and antibacterial activities , 2021 .

[15]  H. Bhatt,et al.  Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques , 2021, Journal of Molecular Modeling.

[16]  Jian Wang,et al.  Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations , 2019, Journal of biomolecular structure & dynamics.

[17]  John B. O. Mitchell,et al.  Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches. , 2019, Current medicinal chemistry.

[18]  Asimul Islam,et al.  2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives , 2019, Comput. Biol. Chem..

[19]  Athanasia Pavlopoulou,et al.  The challenge of drug resistance in cancer treatment: a current overview , 2018, Clinical & Experimental Metastasis.

[20]  Q. You,et al.  Synthesis and biological evaluation of 4,6-diaryl-2-pyrimidinamine derivatives as anti-breast cancer agents. , 2017, Bioorganic & medicinal chemistry letters.

[21]  S. Viveka,et al.  Synthesis of new pyrazole derivatives via multicomponent reaction and evaluation of their antimicrobial and antioxidant activities , 2015, Monatshefte für Chemie - Chemical Monthly.

[22]  Suqing Zhao,et al.  Exploring QSARs for 5‐Lipoxygenase (5‐LO) Inhibitory Activity of 2‐Substituted 5‐Hydroxyindole‐3‐Carboxylates by CoMFA and CoMSIA , 2011, Chemical biology & drug design.

[23]  Alexander Tropsha,et al.  Best Practices for QSAR Model Development, Validation, and Exploitation , 2010, Molecular informatics.

[24]  Peng-Cheng Lv,et al.  Synthesis and biological evaluation of pyrazole derivatives containing thiourea skeleton as anticancer agents. , 2010, Bioorganic & medicinal chemistry.

[25]  D. Thurston Chemistry and Pharmacology of Anticancer Drugs , 2006 .

[26]  J. Vansteenkiste,et al.  The future of adjuvant chemotherapy for resected non-small cell lung cancer , 2005, Expert review of anticancer therapy.

[27]  A. Uzairu,et al.  Theoretical modeling for predicting the activities of some active compounds as potent inhibitors against Mycobacterium tuberculosis using GFA-MLR approach , 2020 .

[28]  W. Gullick,et al.  Prevalence of aberrant expression of the epidermal growth factor receptor in human cancers. , 1991, British medical bulletin.