Cargando…

Structural insights on the interaction potential of natural leads against major protein targets of SARS-CoV-2: Molecular modelling, docking and dynamic simulation studies

Though significant efforts are in progress for developing drugs and vaccines against COVID-19, limited therapeutic agents are available currently. Thus, it is essential to undertake COVID-19 research and to identify therapeutic interventions in which computational modeling and virtual screening of l...

Descripción completa

Detalles Bibliográficos
Autores principales:	Skariyachan, Sinosh, Gopal, Dharshini, Muddebihalkar, Aditi G., Uttarkar, Akshay, Niranjan, Vidya
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Ltd. 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7954774/ https://www.ncbi.nlm.nih.gov/pubmed/33751995 http://dx.doi.org/10.1016/j.compbiomed.2021.104325

Ejemplares similares

Structural and molecular basis of the interaction mechanism of selected drugs towards multiple targets of SARS-CoV-2 by molecular docking and dynamic simulation studies- deciphering the scope of repurposed drugs
por: Skariyachan, Sinosh, et al.
Publicado: (2020)

Carbon fullerene and nanotube are probable binders to multiple targets of SARS-CoV-2: Insights from computational modeling and molecular dynamic simulation studies
por: Skariyachan, Sinosh, et al.
Publicado: (2021)

Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2
por: Niranjan, Vidya, et al.
Publicado: (2022)

Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2
por: Niranjan, Vidya, et al.
Publicado: (2022)

Molecular dynamics simulation and docking analysis of NF-κB protein binding with sulindac acid
por: Ahmad, Shaban, et al.
Publicado: (2022)

Protocol for the development of coarse-grained structures for macromolecular simulation using GROMACS
por: Niranjan, Vidya, et al.
Publicado: (2023)

Mycobacterium Time-Series Genome Analysis Identifies AAC2′ as a Potential Drug Target with Naloxone Showing Potential Bait Drug Synergism
por: Niranjan, Vidya, et al.
Publicado: (2022)

Molecular Docking and Interaction Studies of Identified Abscisic Acid Receptors in Oryza sativa: An In-Silico Perspective on Comprehending Stress Tolerance Mechanisms
por: Niranjan, Vidya, et al.
Publicado: (2021)

Design of Novel Coumarin Derivatives as NUDT5 Antagonists That Act by Restricting ATP Synthesis in Breast Cancer Cells
por: Niranjan, Vidya, et al.
Publicado: (2022)

Recent Perspectives on Genome, Transmission, Clinical Manifestation, Diagnosis, Therapeutic Strategies, Vaccine Developments, and Challenges of Zika Virus Research
por: Shankar, Apoorva, et al.
Publicado: (2017)

Editorial: Computational drug discovery for emerging viral infections
por: Skariyachan, Sinosh, et al.
Publicado: (2023)

Selection of herbal therapeutics against deltatoxin mediated Clostridial infections
por: Skariyachan, Sinosh, et al.
Publicado: (2011)

Homology modelling of CB1 receptor and selection of potential inhibitor against Obesity
por: Shrinivasan, Mahesh, et al.
Publicado: (2012)

Insights on Novel Effectors and Characterization of Metacaspase (RS107_6) as a Potential Cell Death-Inducing Protein in Rhizoctonia solani
por: Kavya, N., et al.
Publicado: (2023)

C-demethylation and 1, 2-amino shift in (E)-2-(1-(3-aminophenyl) ethylidene)hydrazinecarboxamide to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide and their applications
por: Sennappan, M., et al.
Publicado: (2020)

De Novo Design of Anti-COVID Drugs Using Machine Learning-Based Equivariant Diffusion Model Targeting the Spike Protein
por: Niranjan, Vidya, et al.
Publicado: (2023)

Structure based virtual screening of novel inhibitors against multidrug resistant superbugs
por: Skariyachan, Sinosh, et al.
Publicado: (2012)

Recent Aspects on the Pathogenesis Mechanism, Animal Models and Novel Therapeutic Interventions for Middle East Respiratory Syndrome Coronavirus Infections
por: Skariyachan, Sinosh, et al.
Publicado: (2019)

Stress-Induced Detoxification Enzymes in Rice Have Broad Substrate Affinity
por: Niranjan, Vidya, et al.
Publicado: (2021)

Immunoinformatic exploration of a multi-epitope-based peptide vaccine candidate targeting emerging variants of SARS-CoV-2
por: Kumar, K. M., et al.
Publicado: (2023)

Computer aided screening and evaluation of herbal therapeutics against MRSA infections
por: Skariyachan, Sinosh, et al.
Publicado: (2011)

Repurposing of known drugs for COVID-19 using molecular docking and simulation analysis
por: Bhanu1, Piyush, et al.
Publicado: (2023)

In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
por: Hossain, Rajib, et al.
Publicado: (2021)

Identification of natural compounds as SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation
por: Han, Tiantian, et al.
Publicado: (2023)

Novel 1,2,5-Trisubstituted Benzimidazoles Potentiate Apoptosis by Mitochondrial Dysfunction in Panel of Cancer Cells
por: Swathantraiah, Jagadeesha Gullahalli, et al.
Publicado: (2022)

Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation
por: Azam, Faizul, et al.
Publicado: (2021)

Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations
por: Jairajpuri, Deeba Shamim, et al.
Publicado: (2021)

Molecular Docking and Dynamics Simulation of Several Flavonoids Predict Cyanidin as an Effective Drug Candidate against SARS-CoV-2 Spike Protein
por: Shrestha, Asmita, et al.
Publicado: (2022)

QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate
por: Edache, Emmanuel Israel, et al.
Publicado: (2022)

Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies
por: Halimi, Mohammad, et al.
Publicado: (2022)

Elucidating the Interaction of Human Ferritin with Quercetin and Naringenin: Implication of Natural Products in Neurodegenerative Diseases: Molecular Docking and Dynamics Simulation Insight
por: Shamsi, Anas, et al.
Publicado: (2021)

Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation
por: Alzain, Abdulrahim A., et al.
Publicado: (2023)

Molecular docking and dynamics simulation of main protease of SARS-CoV-2 with naproxen derivative
por: K Hussein, Rageh, et al.
Publicado: (2023)

Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies
por: Baildya, Nabajyoti, et al.
Publicado: (2021)

The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulation
por: Yamari, Imane, et al.
Publicado: (2023)

Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach
por: Kushwaha, Prem Prakash, et al.
Publicado: (2021)

DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2
por: Erdogan, Taner
Publicado: (2021)

GC-MS profiling of Bauhinia variegata major phytoconstituents with computational identification of potential lead inhibitors of SARS-CoV-2 M(pro)
por: More-Adate, Pallavi, et al.
Publicado: (2022)

Natural coumarins as potential anti-SARS-CoV-2 agents supported by docking analysis
por: Abdelmohsen, Usama Ramadan, et al.
Publicado: (2021)

Interactions of the Receptor Binding Domain of SARS-CoV-2 Variants with hACE2: Insights from Molecular Docking Analysis and Molecular Dynamic Simulation
por: Celik, Ismail, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_v307uld8l6hc7o97ispac3m1d0