Special Issue "Molecular Modeling Approaches and Therapeutic Repositioning of Drugs against COVID-19"

A special issue of COVID (ISSN 2673-8112).

Deadline for manuscript submissions: 31 December 2021.

Special Issue Editor

Dr. Jorddy Cruz
E-Mail Website
Guest Editor
Programa de Pós-Graduação em Biodiversidade e Biotecnologia—Rede Bionorte, Universidade Federal do Pará, Rua Augusto Corrêa S/N, Guamá, Belém 66075-900, PA, Brazil
Interests: medicinal chemistry & drug design; natural products; extraction of compounds of natural origin; new inhibitors; computer-aided drug design; structure-based virtual screening; pharmacophore modeling; molecular docking; molecular dynamics simulation
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Special Issue Information

Dear Colleagues,

Coronaviruses are a large family of viruses that are commonly found in many different species of animals, including camels, cattle, cats, and bats. Rarely, coronaviruses that infect animals can infect people, for example MERS-CoV and SARS-CoV. Recently, in December 2019, a new coronavirus (SARS-CoV-2) was transmitted, which was identified in Wuhan in China and caused COVID-19, and was then disseminated and transmitted from person to person, causing a pandemic and victimizing thousands of people around the world. This Special Issue is intended to provide an overview of the most recent advances in the field of new drug developments against SARS-CoV-2 and therapeutic drug repositioning against COVID-19. This Special Issue aims to provide selected contributions on the advances made using in silico approaches and experimental techniques, in addition to shedding light on the molecular mechanisms that cause the SARS-CoV-2 virus to infect humans.

Potential topics include, but are not limited to, the following:

  • Molecular targets of SARS-CoV-2
  • New drugs for COVID-19
  • Repositioning of drugs for COVID-19
  • Molecular mechanisms of COVID-19
  • Computer-aided drug design against COVID-19
  • Machine learning against COVID-19
  • Experimental studies about COVID-19

Dr. Jorddy Cruz
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. COVID is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • COVID-19
  • SARS-CoV-2
  • new drugs
  • molecular modeling
  • computer-aided drug design
  • QSAR

Published Papers (1 paper)

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Research

Article
Deactivation of SARS-CoV-2 via Shielding of Spike Glycoprotein Using Carbon Quantum Dots: Bioinformatic Perspective
COVID 2021, 1(1), 120-129; https://doi.org/10.3390/covid1010011 - 13 Jul 2021
Viewed by 461
Abstract
The interaction of the spike (S) glycoprotein of SARS-CoV-2 with angiotensin-converting enzyme 2 (ACE2) correlates with increased virus transmissibility and disease severity in humans. Two strategies may be considered for preventive or treatment purposes: the blockage of the ACE2 receptors or the shielding [...] Read more.
The interaction of the spike (S) glycoprotein of SARS-CoV-2 with angiotensin-converting enzyme 2 (ACE2) correlates with increased virus transmissibility and disease severity in humans. Two strategies may be considered for preventive or treatment purposes: the blockage of the ACE2 receptors or the shielding of receptor-binding domains (RBD) in the Sprotein of COVID-19, as well as the S2 cleavage site that is used by the furin enzyme of the host cells in the late phase of virus activation. Herein, the interaction of carbon quantum dots (CQDs) with the Sprotein of SARS-CoV-2 was investigated using molecular docking and molecular dynamics. CQD molecules were optimized by the HF/3-21G level of theory; the probable interactions between the CQDs with Sprotein were studied by blind docking mode, considering the Sprotein as the receptor and CQDs as ligands. Ethanol, folic acid, Favipiravir, two kinds of functionalized triangular hexagonal graphene, and four kinds of functionalized CQDs were studied on a comparative basis. The results show that OH and amine-functionalized CQDs tend to interact with three branches of Sprotein, especially RBD. The fact that they can block the S2 cleavage site leads to their potential use as a therapeutic agent. Full article
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