4.6 Article

Pharmacophore Modelling-Based Drug Repurposing Approaches for SARS-CoV-2 Therapeutics

Related references

Note: Only part of the references are listed.
Letter Gastroenterology & Hepatology

Global prediction of primary liver cancer incidences and mortality in 2040

Chenxi Li et al.

JOURNAL OF HEPATOLOGY (2023)

Article Biochemistry & Molecular Biology

Identification of naphthyridine and quinoline derivatives as potential Nsp16-Nsp10 inhibitors: a pharmacoinformatics study

Bilal J. M. Aldahham et al.

Summary: This research explores new heterocyclic compounds as potential inhibitors for SARS-CoV-2 by targeting the Nsp16-Nsp10 protein. Through virtual screening and pharmacokinetics assessment, two compounds were identified as promising inhibitors with strong affinity and stability towards the protein. These findings suggest their potential for future experimental validation.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

Sourav Das et al.

Summary: This study used a blind molecular docking approach to identify potential inhibitors of the SARS-COV-2 main protease, with rutin showing the highest inhibitor efficiency. All studied molecules were able to bind to the active site of the main protease and were surrounded by other active site residues. Further wet-lab experimentation and clinical trials are needed for validation.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Biochemistry & Molecular Biology

An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets

Saurabh K. Sinha et al.

Summary: The study investigated the potential of Saikosaponins in inhibiting SARS-CoV-2 by conducting computational molecular docking simulations. Saikosaponins U and V showed promising affinity towards key proteins involved in viral replication and host cell entry, suggesting them as potential candidates for further research and development.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Review Immunology

Review Article Genotype and phenotype of COVID-19: Their roles in pathogenesis

Leila Mousavizadeh et al.

Summary: COVID-19 is a novel coronavirus belonging to the Betacoronavirus genus, with similarities and differences in genomic structure compared to other human Betacoronaviruses. It contains at least six open reading frames and important structural proteins are encoded near the one-third of the genome.

JOURNAL OF MICROBIOLOGY IMMUNOLOGY AND INFECTION (2021)

Article Biochemistry & Molecular Biology

Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study

Elham Tazikeh-Lemeski et al.

Summary: In this study, potential drug candidates for targeting SARS-CoV-2 nsp-16 were discovered using a virtual drug repurposing approach, and their effectiveness was validated through molecular docking and molecular dynamics simulations. The results suggest that Raltgravir and Maraviroc may be potential candidates for inhibiting NSP-16, and could be used in the treatment of COVID-19.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Chemistry, Multidisciplinary

Old Drugs for New Purpose-Fast Pace Therapeutic Identification for SARS-CoV-2 Infections by Pharmacophore Guided Drug Repositioning Approach

Shailima Rampogu et al.

Summary: This study used computational methods to screen DrugBank compounds and identified six potential drugs with anti-COVID-19 effects, suggesting that they may be potent inhibitors for COVID-19 therapeutics.

BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2021)

Article Biochemistry & Molecular Biology

Processing of the SARS-CoV pp1a/ab nsp7-10 region

Boris Krichel et al.

BIOCHEMICAL JOURNAL (2020)

Editorial Material Microbiology

Genome Composition and Divergence of the Novel Coronavirus (2019-nCoV) Originating in China

Aiping Wu et al.

CELL HOST & MICROBE (2020)

Review Immunology

The epidemiology and pathogenesis of coronavirus disease (COVID-19) outbreak

Hussin A. Rothan et al.

JOURNAL OF AUTOIMMUNITY (2020)

Article Multidisciplinary Sciences

A pneumonia outbreak associated with a new coronavirus of probable bat origin

Peng Zhou et al.

NATURE (2020)

Letter Biochemistry & Molecular Biology

The proximal origin of SARS-CoV-2

Kristian G. Andersen et al.

NATURE MEDICINE (2020)

Article Multidisciplinary Sciences

Structural analysis of the SARS-CoV-2 methyltransferase complex involved in RNA cap creation bound to sinefungin

Petra Krafcikova et al.

NATURE COMMUNICATIONS (2020)

Review Medicine, General & Internal

severe Acute Respiratory Syndrome Coronavirus-2 SARS-CoV-2 An Update

Mahendra Pal et al.

CUREUS JOURNAL OF MEDICAL SCIENCE (2020)

Review Biochemistry & Molecular Biology

COVID-19: what has been learned and to be learned about the novel coronavirus disease

Ye Yi et al.

INTERNATIONAL JOURNAL OF BIOLOGICAL SCIENCES (2020)

Article Plant Sciences

Modulation of aromatase by natural compounds-A pharmacophore guided molecular modelling simulations

S. Rampogu et al.

SOUTH AFRICAN JOURNAL OF BOTANY (2019)

Review Biotechnology & Applied Microbiology

Drug repurposing: progress, challenges and recommendations

Sudeep Pushpakom et al.

NATURE REVIEWS DRUG DISCOVERY (2019)

Article Biochemistry & Molecular Biology

DrugBank 5.0: a major update to the DrugBank database for 2018

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2018)

Article Multidisciplinary Sciences

Structural flexibility and protein adaptation to temperature: Molecular dynamics analysis of malate dehydrogenases of marine molluscs

Yun-wei Dong et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)

Article Multidisciplinary Sciences

Structural insights into conformational stability of both wild-type and mutant EZH2 receptor

Imlimaong Aier et al.

SCIENTIFIC REPORTS (2016)

Review Virology

Structure, Function, and Evolution of Coronavirus Spike Proteins

Fang Li

ANNUAL REVIEW OF VIROLOGY, VOL 3 (2016)

Article Biology

CORONAVIRUS GENOMICS AND BIOINFORMATICS ANALYSIS

Patrick C. Y. Woo et al.

OMICS IN CLINICAL PRACTICE: GENOMICS, PHARMACOGENOMICS, PROTEOMICS, AND TRANSCRIPTOMICS IN CLINICAL RESEARCH (2014)

Article Chemistry, Medicinal

Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling

Jamel Meslamani et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Chemistry, Multidisciplinary

SwissParam: A Fast Force Field Generation Tool for Small Organic Molecules

Vincent Zoete et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Review Virology

Coronavirus Genomics and Bioinformatics Analysis

Patrick C. Y. Woo et al.

VIRUSES-BASEL (2010)

Article Biochemistry & Molecular Biology

Radius of gyration as an indicator of protein structure compactness

M. Yu. Lobanov et al.

MOLECULAR BIOLOGY (2008)

Article Biochemistry & Molecular Biology

DrugBank: a comprehensive resource for in silico drug discovery and exploration

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2006)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Multidisciplinary

Detailed analysis of grid-based molecular docking: A case study of CDOCKER - A CHARMm-based MD docking algorithm

GS Wu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)