3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2004233 ◽

2021 ◽

pp. 1-15

Author(s):

Hanine Hadni ◽

Mohamed Bakhouch ◽

Menana Elhallaoui

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Quinazoline Derivatives ◽

Dhfr Inhibitors

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Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1956591 ◽

2021 ◽

pp. 1-16

Author(s):

Fangfang Wang ◽

Wei Yang ◽

Hongping Liu ◽

Bo Zhou

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

3D Qsar ◽

Structural Features ◽

Free Energy Calculations ◽

Qsar Modeling ◽

Quinazoline Derivatives ◽

Dynamics Simulations

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Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] Quinazoline series compounds to understand the binding mechanism of DHFR inhibitors

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.03.039 ◽

2017 ◽

Vol 1139 ◽

pp. 319-327 ◽

Author(s):

Adnane Aouidate ◽

Adib Ghaleb ◽

Mounir Ghamali ◽

Samir Chtita ◽

M'barek Choukrad ◽

...

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Docking Study ◽

Binding Mechanism ◽

Molecular Docking Study ◽

Dhfr Inhibitors

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3D-QSAR and molecular docking studies of 4-methyl quinazoline derivatives as PI3Kα inhibitors

Journal of the Indian Chemical Society ◽

10.1016/j.jics.2021.100183 ◽

2021 ◽

Vol 98 (11) ◽

pp. 100183

Author(s):

Oussama Chedadi ◽

Abdellah El Aissouq ◽

Youssef El Ouardi ◽

Mohammed Bouachrine ◽

Abdelkrim Ouammou

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Docking Studies ◽

Molecular Docking Studies ◽

Quinazoline Derivatives

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Molecular Docking, 3D QSAR and Designing of New Quinazolinone Analogues as DHFR Inhibitors

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2011.32.7.2433 ◽

2011 ◽

Vol 32 (7) ◽

pp. 2433-2442 ◽

Author(s):

L. Yamini ◽

K. Meena Kumari ◽

M. Vijjulatha

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Dhfr Inhibitors

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3D-QSAR modeling and molecular docking studies on a series of triazole analogues as antibacterial agents

Журнал структурной химии ◽

10.26902/jsc20180705 ◽

2018 ◽

Vol 59 (7) ◽

Keyword(s):

Molecular Docking ◽

Antibacterial Agents ◽

3D Qsar ◽

Docking Studies ◽

Qsar Modeling ◽

Molecular Docking Studies

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3D-QSAR Analysis and Molecular Docking Studies on 3-Arylcoumarin Derivatives as Potential α- Glucosidase Inhibitors

10.37421/mccr.2020.10.548 ◽

2020 ◽

Vol 10 (6) ◽

Author(s):

Gupta K ◽

Tuteja JS

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Docking Studies ◽

Molecular Docking Studies ◽

Qsar Analysis ◽

Glucosidase Inhibitors

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Discovery of Camptothecin Based Topoisomerase I Inhibitors: Identification Using an Atom Based 3D-QSAR, Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207319666160810154346 ◽

2016 ◽

Vol 19 (9) ◽

pp. 752-763 ◽

Author(s):

Sanal Dev ◽

Sunil Dhaneshwar ◽

Bijo Mathew

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Topoisomerase I ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Topoisomerase I Inhibitors ◽

Docking Approach

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Identification of Thiazoloquin(az)olin(on)es Derivatives as CD38 Inhibitors Through 3D-QSAR and Molecular Docking Simulations

Letters in Drug Design & Discovery ◽

10.2174/1570180813666160919121104 ◽

2016 ◽

Vol 14 (2) ◽

pp. 175-185 ◽

Author(s):

Xiaodong Gao ◽

Yujie Ren

Keyword(s):

Molecular Docking ◽

3D Qsar ◽

Docking Simulations

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Toward the Identification of Novel Carbonic Anhydrase XIV Inhibitors using 3D-QSAR Pharmacophore Model, Virtual Screening and Molecular Docking Study

Letters in Drug Design & Discovery ◽

10.2174/15701808113106660083 ◽

2014 ◽

Vol 11 (4) ◽

pp. 403-412 ◽

Author(s):

Tao Liu ◽

Lu Zhou ◽

Taijin Wang ◽

Lufen He ◽

Xiangyang Tang

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

Pharmacophore Model ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study

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3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors

Letters in Drug Design & Discovery ◽

10.2174/1570180812666150514233543 ◽

2015 ◽

Vol 12 (10) ◽

pp. 837-843 ◽

Author(s):

An Zhou ◽

Zeyu Wu ◽

Ailing Hui ◽

Bin Wang ◽

Xianchun Duan ◽

...

Keyword(s):

Molecular Docking ◽

Acetylcholinesterase Inhibitors ◽

3D Qsar ◽

Docking Studies ◽

Molecular Docking Studies

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