In Silico Multi-Target Approach Revealed Potential Lead Compounds as Scaffold for the Synthesis of Chemical Analogues Targeting SARS-CoV-2

In Silico Multi-Target Approach Revealed Potential Lead Compounds as Scaffold for the Synthesis of Chemical Analogues Targeting SARS-CoV-2

Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) causes coronavirus disease 2019 (COVID-19), an infectious disease that spreads rapidly in humans. In March 2020, the World Health Organization (WHO) declared a COVID-19 pandemic. Identifying a multi-target-directed ligand approach would op...

Full description

Bibliographic Details
Main Authors:	Alfonso Trezza, Claudia Mugnaini, Federico Corelli, Annalisa Santucci, Ottavia Spiga
Format:	Article
Language:	English
Published:	MDPI AG 2022-03-01
Series:	Biology
Subjects:	docking simulation SARS-CoV-2 spike protein 3CLpro COVID-19 multi-target inhibitors homology modeling
Online Access:	https://www.mdpi.com/2079-7737/11/3/465

Similar Items

In silico discovery of 3 novel quercetin derivatives against papain-like protease, spike protein, and 3C-like protease of SARS-CoV-2
by: Kunal Bhattacharya, et al.
Published: (2022-03-01)

Binding kinetics of ten small-molecule drug candidates on SARS-CoV-2 3CLpro revealed by biomolecular simulations
by: Yifei Zhou, et al.
Published: (2023-12-01)

An in silico approach to develop potential therapies against Middle East Respiratory Syndrome Coronavirus (MERS-CoV)
by: Suvro Biswas, et al.
Published: (2024-02-01)

In silico analysis of Phyllanthus amarus phytochemicals as potent drugs against SARS-CoV-2 main protease
by: T.P. Krishna Murthy, et al.
Published: (2021-01-01)

Integrating virtual screening, pharmacoinformatics profiling, and molecular dynamics: identification of promising inhibitors targeting 3CLpro of SARS-CoV-2
by: Abeer Mohammad, et al.
Published: (2024-03-01)

In-silico study MM/GBSA binding free energy and molecular dynamics simulation of some designed remdesivir derivatives as the inhibitory potential of SARS-CoV-2 main protease
by: Maryam Abbasi, et al.
Published: (2024-01-01)

Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
by: Rai C. Silva, et al.
Published: (2021-10-01)

Synthesis, in silico and in vitro studies of novel quinazolinone derivatives as potential SARS-CoV-2 3CLpro inhibitors
by: Mubarak A. Alamri, et al.
Published: (2024-01-01)

The Impact of Mutations on the Pathogenic and Antigenic Activity of SARS-CoV-2 during the First Wave of the COVID-19 Pandemic: A Comprehensive Immunoinformatics Analysis
by: Zulqarnain Baloch, et al.
Published: (2021-11-01)

Characterization of SARS-CoV-2 Variants in Military and Civilian Personnel of an Air Force Airport during Three Pandemic Waves in Italy
by: Michele Equestre, et al.
Published: (2023-11-01)

In silico screening of phenylethanoid glycosides, a class of pharmacologically active compounds as natural inhibitors of SARS-CoV-2 proteases
by: Caio Felipe de Araujo Ribas Cheohen, et al.
Published: (2023-01-01)

<em>In silico</em> screening of potential compounds from begonia genus as 3CL protease (3Cl pro) SARS-CoV-2 inhibitors
by: Saipul Maulana, et al.
Published: (2023-03-01)

Discovery of 3CLpro inhibitor of SARS-CoV-2 main protease
by: Yi Kuang, et al.
Published: (2023-04-01)

Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases
by: Zainab Kemi Sanusi, et al.
Published: (2022-11-01)

Virtual screening and molecular dynamics simulation to identify potential SARS-CoV-2 3CLpro inhibitors from a natural product compounds library
by: Chunchun Gan, et al.
Published: (2023-12-01)

Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy
by: Esslali Soukaina, et al.
Published: (2024-02-01)

Targeting SARS-CoV-2 Proteases for COVID-19 Antiviral Development
by: Zongyang Lv, et al.
Published: (2022-02-01)

Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments
by: Hanifeh Shariatifar, et al.
Published: (2022-10-01)

Myricetin Inhibits SARS-CoV-2 Viral Replication by Targeting Mpro and Ameliorates Pulmonary Inflammation
by: Ting Xiao, et al.
Published: (2021-06-01)

Repositioning of Ligands That Target the Spike Glycoprotein as Potential Drugs for SARS-CoV-2 in an In Silico Study
by: Gema Lizbeth Ramírez-Salinas, et al.
Published: (2020-11-01)

Quinolines-Based SARS-CoV-2 3CLpro and RdRp Inhibitors and Spike-RBD-ACE2 Inhibitor for Drug-Repurposing Against COVID-19: An in silico Analysis
by: Rajaiah Alexpandi, et al.
Published: (2020-07-01)

TAT-peptide conjugated repurposing drug against SARS-CoV-2 main protease (3CLpro): Potential therapeutic intervention to combat COVID-19
by: Mohammad Azam Ansari, et al.
Published: (2020-11-01)

The SARS‐CoV‐2 main protease (Mpro): Structure, function, and emerging therapies for COVID‐19
by: Qing Hu, et al.
Published: (2022-09-01)

From in silico to in vitro: a trip to reveal flavonoid binding on the Rattus norvegicus Kir6.1 ATP-sensitive inward rectifier potassium channel
by: Alfonso Trezza, et al.
Published: (2018-05-01)

Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches
by: Linda Erlina, et al.
Published: (2022-08-01)

An in silico approach towards identification of novel drug targets in Klebsiella oxytoca
by: Umme Hafsa, et al.
Published: (2022-01-01)

A Drug Discovery Approach to a Reveal Novel Antioxidant Natural Source: The Case of Chestnut Burr Biomass
by: Alfonso Trezza, et al.
Published: (2024-02-01)

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods
by: Canrong Wu, et al.
Published: (2020-05-01)

In silico Prediction and Docking of Tertiary Structure of LuxI, an Inducer Synthase of Vibrio fischeri
by: Mohammed Zaghlool Saeed Al-Khayyat, et al.
Published: (2016-05-01)

A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants
by: Jimena Pérez-Vargas, et al.
Published: (2023-12-01)

Assessment of a Computational Approach to Predict Drug Resistance Mutations for HIV, HBV and SARS-CoV-2
by: Dharmeshkumar Patel, et al.
Published: (2022-08-01)

Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro
by: Sergio A. de S. Farias, et al.
Published: (2023-10-01)

Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study
by: Michael Berry, et al.
Published: (2015-12-01)

In Silico Molecular Study of Tryptophan Bitterness
by: Antonella Di Pizio, et al.
Published: (2020-10-01)

Pharmacological and In Silico Analysis of Oat Avenanthramides as EGFR Inhibitors: Effects on EGF-Induced Lung Cancer Cell Growth and Migration
by: Lorenza Trabalzini, et al.
Published: (2022-08-01)

Recent advances in chemometric modelling of inhibitors against SARS-CoV-2
by: Qianqian Wang, et al.
Published: (2024-01-01)

Discovery of Chalcone-Based Hybrid Structures as High Affinity and Site-Specific Inhibitors against SARS-CoV-2: A Comprehensive Structural Analysis Based on Various Host-Based and Viral Targets
by: Mehdi Valipour, et al.
Published: (2023-05-01)

Identification of Potential Phytochemical/Antimicrobial Agents against <i>Pseudoperonospora cubensis</i> Causing Downy Mildew in Cucumber through In-Silico Docking
by: Nagaraju Jhansirani, et al.
Published: (2023-06-01)

In silico analysis of nitrilase-3 protein from Corynebacterium glutamicum for bioremediation of nitrile herbicides
by: M. Amrutha, et al.
Published: (2022-03-01)

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations
by: Alessandro Grottesi, et al.
Published: (2020-07-01)