scholarly journals Pharmacophore-guided virtual screening and dynamic simulation of Kallikrein-5 inhibitor: Discovery of potential molecules for rosacea therapy

2022 ◽  
pp. 100844
Author(s):  
Deis Hikmawati ◽  
Taufik Muhammad Fakih ◽  
Endang Sutedja ◽  
Reiva Farah Dwiyana ◽  
Nur atik ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Dynamic Simulation ◽  
Inhibitor Discovery

Virtual screening, ADME study, and molecular dynamic simulation of chalcone and flavone derivatives as 5-Lipoxygenase (5-LO) inhibitor

2020 ◽  
Vol 46 (6) ◽  
pp. 487-496
Author(s):  
Siti Norhidayah Mohd Amin ◽  
Muhd Hanis Md Idris ◽  
Manikandan Selvaraj ◽  
Siti Norhidayu Mohd Amin ◽  
Hisyam Jamari ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Flavone Derivatives ◽  
Adme Study

Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation

2016 ◽  
Vol 35 (4) ◽  
pp. 791-804 ◽  
Author(s):  
Rajan Kumar Pandey ◽  
Aruna Narula ◽  
Manisha Naskar ◽  
Shubham Srivastava ◽  
Parmila Verma ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Inhibitory Role

scholarly journals In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation

2021 ◽  
Vol 14 (9) ◽  
pp. 896
Author(s):  
Sobia Ahsan Halim ◽  
Muhammad Waqas ◽  
Ajmal Khan ◽  
Ahmed Al-Harrasi
Keyword(s):  
Virtual Screening ◽  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Interaction Analysis ◽  
Severe Disease ◽  
Binding Modes ◽  
Main Protease ◽  
Multiple Structures ◽  
Consensus Strategy

The unprecedented pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is threatening global health. SARS-CoV-2 has caused severe disease with significant mortality since December 2019. The enzyme chymotrypsin-like protease (3CLpro) or main protease (Mpro) of the virus is considered to be a promising drug target due to its crucial role in viral replication and its genomic dissimilarity to human proteases. In this study, we implemented a structure-based virtual screening (VS) protocol in search of compounds that could inhibit the viral Mpro. A library of >eight hundred compounds was screened by molecular docking into multiple structures of Mpro, and the result was analyzed by consensus strategy. Those compounds that were ranked mutually in the ‘Top-100’ position in at least 50% of the structures were selected and their analogous binding modes predicted simultaneously in all the structures were considered as bioactive poses. Subsequently, based on the predicted physiological and pharmacokinetic behavior and interaction analysis, eleven compounds were identified as ‘Hits’ against SARS-CoV-2 Mpro. Those eleven compounds, along with the apo form of Mpro and one reference inhibitor (X77), were subjected to molecular dynamic simulation to explore the ligand-induced structural and dynamic behavior of Mpro. The MM-GBSA calculations reflect that eight out of eleven compounds specifically possess high to good binding affinities for Mpro. This study provides valuable insights to design more potent and selective inhibitors of SARS-CoV-2 Mpro.

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