Virtual screening and molecular docking studies of certain lead-like compounds from ZINC15 database against COVID-19 Mpro enzyme

Computational Advancement in Communication Circuits and Systems - Lecture Notes in Electrical Engineering ◽

To Explore Compounds as Tuberculosis Inhibitors—A Combination of Pharmacophore Modelling, Virtual Screening and Molecular Docking Studies

10.1007/978-981-13-8687-9_33 ◽

2019 ◽

pp. 367-373

Author(s):

Indrani Sarkar ◽

Sanjay Goswami ◽

Paushali Majumder

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Docking Studies ◽

Pharmacophore Modelling

Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor (NNRTI) efavirenz

Heliyon ◽

10.1016/j.heliyon.2020.e04642 ◽

2020 ◽

Vol 6 (8) ◽

pp. e04642

Author(s):

Maryam A. Jordaan ◽

Oluwakemi Ebenezer ◽

Nkululeko Damoyi ◽

Michael Shapi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Dft Calculations ◽

Reverse Transcriptase ◽

Nucleoside Reverse Transcriptase Inhibitor ◽

Transcriptase Inhibitor ◽

Docking Studies ◽

Reverse Transcriptase Inhibitor

Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors

International Journal of Medical Sciences ◽

10.7150/ijms.5344 ◽

2013 ◽

Vol 10 (3) ◽

pp. 265-275 ◽

Cited By ~ 28

Author(s):

Jia Fei ◽

Lu Zhou ◽

Tao Liu ◽

Xiang-Yang Tang

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Pharmacophore Modeling ◽

Docking Studies ◽

Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

Biosystems ◽

10.1016/j.biosystems.2015.10.005 ◽

2015 ◽

Vol 138 ◽

pp. 39-52 ◽

Cited By ~ 12

Author(s):

Rengarajan Kavitha ◽

Subramanian Karunagaran ◽

Subramaniam Subhash Chandrabose ◽

Keun Woo Lee ◽

Chandrasekaran Meganathan

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Virtual Screening ◽

Density Functional ◽

Pharmacophore Modeling ◽

Docking Studies ◽

Functional Theory ◽

Identification of small molecule inhibitor of cyclophilin-A using high throughput virtual screening and molecular docking Studies

Nature Precedings ◽

10.1038/npre.2011.6529 ◽

2011 ◽

Author(s):

Pallapotu Navya ◽

I Vani Priyadarshini ◽

Amineni Umamaheswari

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Small Molecule ◽

High Throughput ◽

Cyclophilin A ◽

Small Molecule Inhibitor ◽

Docking Studies ◽

Molecule Inhibitor ◽

High Throughput Virtual Screening

The Discovery of Potential MDM2 Inhibitors: A Combination of Pharmacophore Modeling, Virtual Screening, Molecular Docking Studies and In Vitro/In Vivo Biological Evaluation

ChemMedChem ◽

10.1002/cmdc.202100517 ◽

2021 ◽

Author(s):

Xuelin Zhang ◽

Chunqiao Zhou ◽

Yang Yang ◽

Hailin Liu ◽

Song Wang ◽

...

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Pharmacophore Modeling ◽

Docking Studies ◽

Biological Evaluation ◽

Identification of novel cathepsin K inhibitors using ligand-based virtual screening and structure-based docking

RSC Advances ◽

10.1039/c6ra14251f ◽

2016 ◽

Vol 6 (86) ◽

pp. 82961-82968 ◽

Cited By ~ 2

Author(s):

Yali Wang ◽

Ruolan Li ◽

Zhihui Zheng ◽

Hong Yi ◽

Zhuorong Li

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Cathepsin K ◽

Docking Studies ◽

Cathepsin K Inhibitors

Compound 21 was identified as a cathepsin K (Cat K) inhibitor through pharmacophore virtual screening and molecular docking studies.

Identification of potential tumour-associated carbonic anhydrase isozyme IX inhibitors: atom-based 3D-QSAR modelling, pharmacophore-based virtual screening and molecular docking studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1626285 ◽

2019 ◽

Vol 38 (7) ◽

pp. 2156-2170 ◽

Cited By ~ 7

Author(s):

Avinash Kumar ◽

Ekta Rathi ◽

Suvarna G. Kini

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Carbonic Anhydrase ◽

3D Qsar ◽

Docking Studies ◽

Qsar Modelling ◽

Carbonic Anhydrase Isozyme

Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents

Biosystems ◽

10.1016/j.biosystems.2013.12.002 ◽

2014 ◽

Vol 116 ◽

pp. 10-20 ◽

Cited By ~ 44

Author(s):

Pravin Ambure ◽

Supratik Kar ◽

Kunal Roy

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Acetylcholinesterase Inhibitors ◽

Docking Studies ◽

Pharmacophore Mapping ◽

A combination of pharmacophore modeling, virtual screening, and molecular docking studies for a diverse set of colchicine site inhibitors

Medicinal Chemistry Research ◽

10.1007/s00044-014-1028-7 ◽

2014 ◽

Vol 23 (11) ◽

pp. 4713-4723 ◽

Cited By ~ 4

Author(s):

Huanhuan Li ◽

Tao Liu ◽

Hongxia Xuan ◽

Senbiao Fang ◽

Chunyan Zhao

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Pharmacophore Modeling ◽

Docking Studies ◽