Results 51 to 60 of about 4,185,495 (377)
Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease
Journal of Molecular Docking, 2022 Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (
Palla Ramprasad +2 more
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, 2020 COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. No specific therapies are available and investigations regarding COVID-19 treatment are lacking. Liu et al. (2020) successfully crystallised the COVID-19 main protease (
Siti Khaerunnisa +4 more
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Frontiers in Molecular Biosciences, 2022 The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a pandemic due to the high transmission and mortality rate of this virus.
Suvro Biswas +10 more
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Software for molecular docking: a review [PDF]
Biophysical Reviews, 2017 Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery.
Nataraj Sekhar Pagadala +3 more
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Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
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Journal of Algorithms & Computational Technology, 2019 The main objective of molecular docking is to find a model of interaction between a protein and ligand with a minimum binding energy. This process is driven by intricate algorithms and scoring functions.
Yi Fu, Juan Mei, Ji Zhao
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Indonesian Journal of Biotechnology, 2021 Observation of molecular docking results was generally performed by analyzing the docking score and the interacting amino acid residues separately either in tables or graphs.
Mohammad Rizki Fadhil Pratama +2 more
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Current Microbiology, 2022 D614G is one of the most reported mutations in the spike protein of SARS-COV-2 that has altered some crucial characteristics of coronaviruses, such as rate of infection and binding affinities.
Alireza Poustforoosh +7 more
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A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]
, 2015 Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen +4 more
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In Silico Approach: Effect of the Oxidation Iron State (Heme-Group) in Steroidogenesis Pathways
Journal of Molecular Docking, 2022 One of the main design features of enzyme regulators for the CYPs is the presence of a heme-group and different oxidation states in iron atoms. The selective inhibition of a CYP-enzyme can help to reduce the formation of steroidal molecules that causes ...
David Mora-Martinez +4 more
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