Literature DB >> 27578269

Molecular docking for drug discovery and development: a widely used approach but far from perfect.

Guimin Wang1,2, Weiliang Zhu1.   

Abstract

Keywords:  covalent binding; free energy; molecular docking; scoring function; solvent molecule; structural flexibility; thermodynamics and kinetics

Mesh：

Substances：

Year:  2016        PMID： 27578269     DOI： 10.4155/fmc-2016-0143

Source DB:  PubMed          Journal:  Future Med Chem        ISSN： 1756-8919            Impact factor:   3.808


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  18 in total

1.  Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.

Authors:  Nadia Melo Borges; Geraldo Rodrigues Sartori; Jean F R Ribeiro; Josmar R Rocha; João B L Martins; Carlos A Montanari; Ricardo Gargano
Journal:  J Mol Model       Date:  2018-01-13       Impact factor: 1.810

Review 2.  Molecular Simulations and Drug Discovery of Adenosine Receptors.

Authors:  Jinan Wang; Apurba Bhattarai; Hung N Do; Sana Akhter; Yinglong Miao
Journal:  Molecules       Date:  2022-03-22       Impact factor: 4.411

3.  Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer's Disease Therapeutic Agents.

Authors:  Laura Llorach-Pares; Alfons Nonell-Canals; Melchor Sanchez-Martinez; Conxita Avila
Journal:  Mar Drugs       Date:  2017-11-27       Impact factor: 5.118

4.  Exponential consensus ranking improves the outcome in docking and receptor ensemble docking.

Authors:  Karen Palacio-Rodríguez; Isaias Lans; Claudio N Cavasotto; Pilar Cossio
Journal:  Sci Rep       Date:  2019-03-26       Impact factor: 4.379

Review 5.  Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid.

Authors:  Xifeng Xiong; Nan Tang; Xudong Lai; Jinli Zhang; Weilun Wen; Xiaojian Li; Aiguo Li; Yanhua Wu; Zhihe Liu
Journal:  Front Pharmacol       Date:  2021-12-22       Impact factor: 5.810

6.  Decoding Conformational Imprint of Convoluted Molecular Interactions Between Prenylflavonoids and Aggregated Amyloid-Beta42 Peptide Causing Alzheimer's Disease.

Authors:  E Srinivasan; G Chandrasekhar; P Chandrasekar; K Anbarasu; A S Vickram; Iftikhar Aslam Tayubi; R Rajasekaran; Rohini Karunakaran
Journal:  Front Chem       Date:  2021-12-20       Impact factor: 5.221

7.  Icotinib, Almonertinib, and Olmutinib: A 2D Similarity/Docking-Based Study to Predict the Potential Binding Modes and Interactions into EGFR.

Authors:  Faisal A Almalki; Ahmed M Shawky; Ashraf N Abdalla; Ahmed M Gouda
Journal:  Molecules       Date:  2021-10-24       Impact factor: 4.411

8.  In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors.

Authors:  Rahul Singh; Vijay Kumar Bhardwaj; Jatin Sharma; Rituraj Purohit; Sanjay Kumar
Journal:  J Tradit Complement Med       Date:  2021-06-03

9.  Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19.

Authors:  Kiran Bharat Lokhande; Sayali Doiphode; Renu Vyas; K Venkateswara Swamy
Journal:  J Biomol Struct Dyn       Date:  2020-08-20

10.  Exploring the Therapeutic Ability of Fenugreek against Type 2 Diabetes and Breast Cancer Employing Molecular Docking and Molecular Dynamics Simulations.

Authors:  Shailima Rampogu; Saravanan Parameswaran; Mary Rampogu Lemuel; Keun Woo Lee
Journal:  Evid Based Complement Alternat Med       Date:  2018-07-11       Impact factor: 2.629
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