Peptide Derivatives of the Zonulin Inhibitor Larazotide (AT1001) as Potential Anti SARS-CoV-2: Molecular Modelling, Synthesis and Bioactivity Evaluation

Peptide Derivatives of the Zonulin Inhibitor Larazotide (AT1001) as Potential Anti SARS-CoV-2: Molecular Modelling, Synthesis and Bioactivity Evaluation

A novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been identified as the pathogen responsible for the outbreak of a severe, rapidly developing pneumonia (Coronavirus disease 2019, COVID-19). The virus enzyme, called 3CLpro or main protease (M<sup>pro</su...

Full description

Bibliographic Details
Main Authors:	Simone Di Micco, Simona Musella, Marina Sala, Maria C. Scala, Graciela Andrei, Robert Snoeck, Giuseppe Bifulco, Pietro Campiglia, Alessio Fasano
Format:	Article
Language:	English
Published:	MDPI AG 2021-08-01
Series:	International Journal of Molecular Sciences
Subjects:	SARS-CoV-2 peptide FRET molecular docking molecular dynamics MM-GBSA
Online Access:	https://www.mdpi.com/1422-0067/22/17/9427

Similar Items

In silico Analysis Revealed Potential Anti-SARS-CoV-2 Main Protease Activity by the Zonulin Inhibitor Larazotide Acetate
by: Simone Di Micco, et al.
Published: (2021-01-01)

Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation
by: Kaushik Kumar Bharadwaj, et al.
Published: (2022-04-01)

A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from <i>Xylopia vielana</i> Targeting B-Raf Kinase
by: Syed Shams ul Hassan, et al.
Published: (2022-01-01)

In Silico Investigations on the Synergistic Binding Mechanism of Functional Compounds with Beta-Lactoglobulin
by: Tong Meng, et al.
Published: (2024-02-01)

Investigating the potential anticancer activities of antibiotics as topoisomerase II inhibitors and DNA intercalators: in vitro, molecular docking, molecular dynamics, and SAR studies
by: Faten Farouk, et al.
Published: (2023-12-01)

Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies
by: Abdulrahim A. Alzain, et al.
Published: (2024-01-01)

In silico studies of Ruellia tuberosa L. compounds as aldose reductase, dipeptidyl peptidase 4, and α-glucosidase inhibitors against type 2 diabetes mellitus
by: Ekowati Retnaningtyas, et al.
Published: (2024-07-01)

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors
by: Ying Fu, et al.
Published: (2020-08-01)

Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19
by: Faizul Azam
Published: (2021-07-01)

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)

Integration of Hybridization Strategies in Pyridine–Urea Scaffolds for Novel Anticancer Agents: Design, Synthesis, and Mechanistic Insights
by: Sreenivasulu Godesi, et al.
Published: (2023-06-01)

Screening a Panel of Topical Ophthalmic Medications against MMP-2 and MMP-9 to Investigate Their Potential in Keratoconus Management
by: Amany Belal, et al.
Published: (2022-06-01)

Structure-Based Drug Design Studies Toward the Discovery of Novel Chalcone Derivatives as Potential Epidermal Growth Factor Receptor (EGFR) Inhibitors
by: Menier Al-Anazi, et al.
Published: (2018-12-01)

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects
by: Eslam B. Elkaeed, et al.
Published: (2022-07-01)

Investigating the Mechanism of Action of Anti-Dengue Compounds as Potential Binders of Zika Virus RNA-Dependent RNA Polymerase
by: Thamir A. Alandijany, et al.
Published: (2023-07-01)

Identification of Selective BRD9 Inhibitor via Integrated Computational Approach
by: Maria Mushtaq Ali, et al.
Published: (2022-11-01)

Anticancer potential of phytochemicals from Oroxylum indicum targeting Lactate Dehydrogenase A through bioinformatic approach
by: Sheikh Sunzid Ahmed, et al.
Published: (2023-01-01)

Computational Modeling on Aquaporin-3 as Skin Cancer Target: A Virtual Screening Study
by: Dharmendra Kumar Yadav, et al.
Published: (2020-04-01)

Multi-Targeting Approach in Selection of Potential Molecule for COVID-19 Treatment
by: Varalakshmi Velagacherla, et al.
Published: (2023-01-01)

In vitro and in silico inhibition performance of choline against CYP1A2, CYP2D6 and CYP3A4
by: Emilio Mateev, et al.
Published: (2022-12-01)

Zonulin Antagonist, Larazotide (AT1001), As an Adjuvant Treatment for Multisystem Inflammatory Syndrome in Children: A Case Series
by: Lael M. Yonker, MD, et al.
Published: (2022-02-01)

Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment
by: Ayomide Oluwadarasimi Adebesin, et al.
Published: (2022-06-01)

The anticancer potential of chemical constituents of Moringa oleifera targeting CDK-2 inhibition in estrogen receptor positive breast cancer using in-silico and in vitro approches
by: Rida Sultan, et al.
Published: (2023-11-01)

Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation
by: Jiansong Fang, et al.
Published: (2014-12-01)

Interactions between DC-SIGN and the envelope protein from Dengue and Zika viruses: a structural perspective based on molecular dynamics and MM/GBSA analyses
by: Bruno Stein Barbosa Menechino, et al.
Published: (2023-12-01)

Marine-derived sea urchin compounds as potential anti-cancer drug candidate against colorectal cancer: In silico and in vitro studies
by: Mohammad Habibur Rahman Molla, et al.
Published: (2023-09-01)

Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies
by: Olakunle Bamikole Afolabi, et al.
Published: (2023-06-01)

Structure-Based Design, Docking and Binding Free Energy Calculations of A366 Derivatives as Spindlin1 Inhibitors
by: Chiara Luise, et al.
Published: (2021-05-01)

Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, <i>Terminalia arjuna</i> (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach
by: Vikas Kumar, et al.
Published: (2023-01-01)

Demystifying the Molecular Basis of Pyrazoloquinolinones Recognition at the Extracellular α1+/β3- Interface of the GABAA Receptor by Molecular Modeling
by: Natesh Singh, et al.
Published: (2020-09-01)

Evaluation of new antihypertensive drugs designed in silico using Thermolysin as a target
by: Desmond MacLeod-Carey, et al.
Published: (2020-05-01)

Molecular docking, molecular dynamics, and in vitro studies reveal the potential of angiotensin II receptor blockers to inhibit the COVID-19 main protease
by: Radwan Alnajjar, et al.
Published: (2020-12-01)

Synthesis of Bistetrahydroquinolines as Potential Anticholinesterasic Agents by Double Diels-Alder Reactions
by: Natalia Valdés, et al.
Published: (2013-10-01)

In Silico Screening of Available Drugs Targeting Non-Small Cell Lung Cancer Targets: A Drug Repurposing Approach
by: Muthu Kumar Thirunavukkarasu, et al.
Published: (2021-12-01)

Identification Mechanism of BACE1 on Inhibitors Probed by Using Multiple Separate Molecular Dynamics Simulations and Comparative Calculations of Binding Free Energies
by: Yiwen Wang, et al.
Published: (2023-06-01)

The Use of Molecular Dynamics Simulation Method to Quantitatively Evaluate the Affinity between HBV Antigen T Cell Epitope Peptides and HLA-A Molecules
by: Xueyin Mei, et al.
Published: (2022-04-01)

New solid phase methodology for the synthesis of biscoumarin derivatives: experimental and in silico approaches
by: Elham Zarenezhad, et al.
Published: (2022-07-01)

Exploring the potential of nutraceutical to combat gliomas: focus on mIDH2 protein
by: Poornimaa Murali, et al.
Published: (2024-02-01)

Unveiling the antiviral activity of 2′,3,5,7-Tetrahydroxyflavanone as potential inhibitor of chikungunya virus envelope glycoprotein
by: Noimul Hasan Siddiquee, et al.
Published: (2024-01-01)

Potential Inhibitors of SARS-CoV-2 Main Protease (M<sup>pro</sup>) Identified from the Library of FDA-Approved Drugs Using Molecular Docking Studies
by: Dipesh Kumar Verma, et al.
Published: (2022-12-01)