Literature DB >> 33624754

Knowing and combating the enemy: a brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates.

Mateus S M Serafim1, Jadson C Gertrudes2, Débora M A Costa3, Patricia R Oliveira4, Vinicius G Maltarollo3, Kathia M Honorio4,5.   

Abstract

Since the emergence of the new severe acute respiratory syndrome-related coronavirus 2 (SARS-CoV-2) at the end of December 2019 in China, and with the urge of the coronavirus disease 2019 (COVID-19) pandemic, there have been huge efforts of many research teams and governmental institutions worldwide to mitigate the current scenario. Reaching more than 1,377,000 deaths in the world and still with a growing number of infections, SARS-CoV-2 remains a critical issue for global health and economic systems, with an urgency for available therapeutic options. In this scenario, as drug repurposing and discovery remains a challenge, computer-aided drug design (CADD) approaches, including machine learning (ML) techniques, can be useful tools to the design and discovery of novel potential antiviral inhibitors against SARS-CoV-2. In this work, we describe and review the current knowledge on this virus and the pandemic, the latest strategies and computational approaches applied to search for treatment options, as well as the challenges to overcome COVID-19.
© 2021 The Author(s).

Entities:  

Keywords:  Artificial intelligence; COVID-19; Drug discovery and design; Machine Learning; SARS-CoV-2

Year:  2021        PMID: 33624754      PMCID: PMC7982772          DOI: 10.1042/BSR20202616

Source DB:  PubMed          Journal:  Biosci Rep        ISSN: 0144-8463            Impact factor:   3.840


  108 in total

1.  Conservation of substrate specificities among coronavirus main proteases.

Authors:  Annette Hegyi; John Ziebuhr
Journal:  J Gen Virol       Date:  2002-03       Impact factor: 3.891

2.  Biophysical screening for the discovery of small-molecule ligands.

Authors:  Alessio Ciulli
Journal:  Methods Mol Biol       Date:  2013

3.  Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach.

Authors:  Saurov Mahanta; Purvita Chowdhury; Neelutpal Gogoi; Nabajyoti Goswami; Debajit Borah; Rupesh Kumar; Dipak Chetia; Probodh Borah; Alak K Buragohain; Bhaskarjyoti Gogoi
Journal:  J Biomol Struct Dyn       Date:  2020-05-25

4.  Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.

Authors:  Wenhao Dai; Bing Zhang; Xia-Ming Jiang; Haixia Su; Jian Li; Yao Zhao; Xiong Xie; Zhenming Jin; Jingjing Peng; Fengjiang Liu; Chunpu Li; You Li; Fang Bai; Haofeng Wang; Xi Cheng; Xiaobo Cen; Shulei Hu; Xiuna Yang; Jiang Wang; Xiang Liu; Gengfu Xiao; Hualiang Jiang; Zihe Rao; Lei-Ke Zhang; Yechun Xu; Haitao Yang; Hong Liu
Journal:  Science       Date:  2020-04-22       Impact factor: 47.728

5.  Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.

Authors:  Jerzy Osipiuk; Saara-Anne Azizi; Steve Dvorkin; Michael Endres; Robert Jedrzejczak; Krysten A Jones; Soowon Kang; Rahul S Kathayat; Youngchang Kim; Vladislav G Lisnyak; Samantha L Maki; Vlad Nicolaescu; Cooper A Taylor; Christine Tesar; Yu-An Zhang; Zhiyao Zhou; Glenn Randall; Karolina Michalska; Scott A Snyder; Bryan C Dickinson; Andrzej Joachimiak
Journal:  Nat Commun       Date:  2021-02-02       Impact factor: 14.919

6.  Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex.

Authors:  Julia Liang; Eleni Pitsillou; Chris Karagiannis; Kevion K Darmawan; Ken Ng; Andrew Hung; Tom C Karagiannis
Journal:  Comput Biol Chem       Date:  2020-05-28       Impact factor: 2.877

7.  Predicting novel drugs for SARS-CoV-2 using machine learning from a >10 million chemical space.

Authors:  Joel Kowalewski; Anandasankar Ray
Journal:  Heliyon       Date:  2020-08-06

8.  Quantifying SARS-CoV-2 transmission suggests epidemic control with digital contact tracing.

Authors:  Luca Ferretti; Chris Wymant; David Bonsall; Christophe Fraser; Michelle Kendall; Lele Zhao; Anel Nurtay; Lucie Abeler-Dörner; Michael Parker
Journal:  Science       Date:  2020-03-31       Impact factor: 47.728

9.  Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods.

Authors:  Canrong Wu; Yang Liu; Yueying Yang; Peng Zhang; Wu Zhong; Yali Wang; Qiqi Wang; Yang Xu; Mingxue Li; Xingzhou Li; Mengzhu Zheng; Lixia Chen; Hua Li
Journal:  Acta Pharm Sin B       Date:  2020-02-27       Impact factor: 11.413

10.  Drug targets for corona virus: A systematic review.

Authors:  Manisha Prajapat; Phulen Sarma; Nishant Shekhar; Pramod Avti; Shweta Sinha; Hardeep Kaur; Subodh Kumar; Anusuya Bhattacharyya; Harish Kumar; Seema Bansal; Bikash Medhi
Journal:  Indian J Pharmacol       Date:  2020-03-11       Impact factor: 1.200

View more
  3 in total

Review 1.  Recent advances in targeted drug delivery systems for resistant colorectal cancer.

Authors:  Masoumeh Sharifi-Azad; Marziyeh Fathi; William C Cho; Abolfazl Barzegari; Hamed Dadashi; Mehdi Dadashpour; Rana Jahanban-Esfahlan
Journal:  Cancer Cell Int       Date:  2022-05-19       Impact factor: 6.429

2.  A new chapter for a better Bioscience Reports.

Authors:  Christopher D O Cooper; Weiping Han
Journal:  Biosci Rep       Date:  2021-05-28       Impact factor: 3.840

3.  In Silico Drug Repositioning to Target the SARS-CoV-2 Main Protease as Covalent Inhibitors Employing a Combined Structure-Based Virtual Screening Strategy of Pharmacophore Models and Covalent Docking.

Authors:  Luis Heriberto Vázquez-Mendoza; Humberto L Mendoza-Figueroa; Juan Benjamín García-Vázquez; José Correa-Basurto; Jazmín García-Machorro
Journal:  Int J Mol Sci       Date:  2022-04-03       Impact factor: 5.923

  3 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.