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Molecules, Vol. 28, Pages 2118: Potential Anti-SARS-CoV-2 Molecular Strategies
llo Finding effective antiviral molecular strategies was a main concern in the scientific community when the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) emerged at the end of 2019 as an easily transmissible and potentially deadly β-coronavirus able to cause the coronavirus disease 19 (COVID-19), which famously led to one of the most worrying pandemics in recent times. Other members of this zoonotic pathogenic family were already known before 2019, but apart from the SARS-CoV, which was responsible of severe acute respiratory syndrome (SARS) pandemic in 2002/2003, and Middle East respirator...
Source: Molecules - February 24, 2023 Category: Chemistry Authors: Caterina Vicidomini Giovanni N. Roviello Tags: Editorial Source Type: research

Molecules, Vol. 26, Pages 5593: Rapid Identification of Potential Drug Candidates from Multi-Million Compounds ’ Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening
Molecules, Vol. 26, Pages 5593: Rapid Identification of Potential Drug Candidates from Multi-Million Compounds’ Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening Molecules doi: 10.3390/molecules26185593 Authors: Katalin Szilágyi Beáta Flachner István Hajdú Mária Szaszkó Krisztina Dobi Zsolt Lőrincz Sándor Cseh György Dormán Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach in early drug discovery. If structures of active compounds are available, rapid ...
Source: Molecules - September 15, 2021 Category: Chemistry Authors: Katalin Szil ágyi Be áta Flachner Istv án Hajdú M ária Szaszkó Krisztina Dobi Zsolt L őrincz S ándor Cseh Gy örgy Dormán Tags: Article Source Type: research

Molecules, Vol. 26, Pages 1134: Establishing an Analogue Based in Silico Pipeline in the Pursuit of Novel Inhibitory Scaffolds against the SARS Coronavirus 2 Papain-Like Protease
ahman The ongoing coronavirus pandemic has been a burden on the worldwide population, with mass fatalities and devastating socioeconomic consequences. It has particularly drawn attention to the lack of approved small-molecule drugs to inhibit SARS coronaviruses. Importantly, lessons learned from the SARS outbreak of 2002-2004, caused by severe acute respiratory syndrome coronavirus 1 (SARS-CoV-1), can be applied to current drug discovery ventures. SARS-CoV-1 and SARS-CoV-2 both possess two cysteine proteases, the main protease (Mpro) and the papain-like protease (PLpro), which play a significant role in facilitating vi...
Source: Molecules - February 20, 2021 Category: Chemistry Authors: Roxanna Hajbabaie Matthew T. Harper Taufiq Rahman Tags: Article Source Type: research

Molecules, Vol. 25, Pages 91: The Significance of Halogen Bonding in Ligand –Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor
Molecules, Vol. 25, Pages 91: The Significance of Halogen Bonding in Ligand–Receptor Interactions: The Lesson Learned from Molecular Dynamic Simulations of the D4 Receptor Molecules doi: 10.3390/molecules25010091 Authors: Kurczab Kucwaj-Brysz Śliwa Recently, a computational approach combining a structure–activity relationship library containing pairs of halogenated ligands and their corresponding unsubstituted ligands (called XSAR) with QM-based molecular docking and binding free energy calculations was developed and used to search for amino acids frequently targeted by halogen bonding, also...
Source: Molecules - December 24, 2019 Category: Chemistry Authors: Kurczab Kucwaj-Brysz Śliwa Tags: Article Source Type: research