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Design, Synthesis and Discovery of Drug Candidates
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Design, Synthesis and Discovery of Drug Candidates

A special issue of Current Issues in Molecular Biology (ISSN 1467-3045). This special issue belongs to the section "Molecular Pharmacology".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 1935

Special Issue Editor

Dr. Muhammad Khattab

E-Mail Website
Guest Editor
Office of Research, The University of Western Australia, Perth, WA 6009, Australia
Interests: physical chemistry; computational chemistry; organic chemistry; density functional theory (DFT); molecular mechanics; spectroscopy; chemical synthesis; biological assay
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

For a better understanding of the new era in drug discovery and learning how to be more efficient in treating diseases, defining the mechanism of action of the drugs can make a huge difference. Not only thinking about putting an end to a disease but also to widen the concept of side effects of the drugs. The molecular targets can give us a clue and help us understand better what we are treating. The key roles in therapy of molecular targets can be explored by using chemoinformatics approach. Whereas these targets are not known to us nor to the common databases a chemical information approach to drug-target association can guide therapeutic development and reveal applications to biological activity.

This Special Issue will approach current challenges in mechanism of action, molecular targets and biological activity of drugs based on chemoinformatics.

The submission of original articles, reviews, and hypotheses is welcome. Topics of interest for this issue include, but are not limited to:

  • Medicinal Chemistry and drug discovery
  • UV-Vis Spectroscopy and drug characterization
  • Elucidation of molecular targets using computational chemistry

Dr. Muhammad Khattab
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 submissions that pass pre-check are 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. Current Issues in Molecular Biology is an international peer-reviewed open access monthly 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 2200 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

  • Mechanism of Action
  • Molecular Target
  • Biological Activity
  • Biological Evaluation
  • Drug Discovery
  • Molecular modelling
  • Cheminformatics

Published Papers (1 paper)

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Research

23 pages, 3576 KiB  
Article
Genome-Wide Mining of Selaginella moellendorffii for Hevein-like Lectins and Their Potential Molecular Mimicry with SARS-CoV-2 Spike Glycoprotein
by Ahmed Alsolami, Amina I. Dirar, Emadeldin Hassan E. Konozy, Makarim El-Fadil M. Osman, Mohanad A. Ibrahim, Khalid Farhan Alshammari, Fawwaz Alshammari, Meshari Alazmi and Kamaleldin B. Said
Curr. Issues Mol. Biol. 2023, 45(7), 5879-5901; https://doi.org/10.3390/cimb45070372 - 14 Jul 2023
Viewed by 1638
Abstract
Multidisciplinary research efforts on potential COVID-19 vaccine and therapeutic candidates have increased since the pandemic outbreak of SARS-CoV-2 in 2019. This search has become imperative due to the increasing emergences and limited widely available medicines. The presence of bioactive anti-SARS-CoV-2 molecules was examined [...] Read more.
Multidisciplinary research efforts on potential COVID-19 vaccine and therapeutic candidates have increased since the pandemic outbreak of SARS-CoV-2 in 2019. This search has become imperative due to the increasing emergences and limited widely available medicines. The presence of bioactive anti-SARS-CoV-2 molecules was examined from various plant sources. Among them is a group of proteins called lectins that can bind carbohydrate moieties. In this article, we present ten novel, chitin-specific Hevein-like lectins that were derived from Selaginella moellendorffii v1.0’s genome. The capacity of these lectin homologs to bind with the spike protein of SARS-CoV-2 was examined. Using the HDOCK server, 3D-modeled Hevein-domains were docked to the spike protein’s receptor binding domain (RBD). The Smo446851, Smo125663, and Smo99732 interacted with Asn343-located complex N-glycan and RBD residues, respectively, with binding free energies of −17.5, −13.0, and −26.5 Kcal/mol. The molecular dynamics simulation using Desmond and the normal-state analyses via torsional coordinate association for the Smo99732-RBD complex using iMODS is characterized by overall higher stability and minimum deformity than the other lectin complexes. The three lectins interacting with carbohydrates were docked against five individual mutations that frequently occur in major SARS-CoV-2 variants. These were in the spike protein’s receptor-binding motif (RBM), while Smo125663 and Smo99732 only interacted with the spike glycoprotein in a protein–protein manner. The precursors for the Hevein-like homologs underwent additional characterization, and their expressional profile in different tissues was studied. These in silico findings offered potential lectin candidates targeting key N-glycan sites crucial to the virus’s virulence and infection. Full article
(This article belongs to the Special Issue Design, Synthesis and Discovery of Drug Candidates)
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