High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents

Malik, Ruchi; Bunkar, Devendra; Choudhary, Bhanwar Singh; Srivastava, Shubham; Mehta, Pakhuri; Sharma, Manish

doi:10.1016/j.molstruc.2016.05.086

Cited by 10 publications

(1 citation statement)

References 30 publications

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“…In the course of these calculations, the active site of protein was established to amend itself up to a distance of 5 Å for ligand accordingly. This procedure imported the pose viewer file of XP docked mode of the protein-ligand complex in docking, which resulted in the ligands ranking based on predicted binding energies (Humphrey et al, 1996;Malik et al, 2016).…”

Section: Molecular Mechanics Studiesmentioning

confidence: 99%

Identification of Mpro inhibitors of SARS-CoV-2 using structure based computational drug repurposing

Nath

Rohini

Kumar

2021

Biocatalysis and Agricultural Biotechnology

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Section: Molecular Mechanics Studiesmentioning

confidence: 99%

Identification of Mpro inhibitors of SARS-CoV-2 using structure based computational drug repurposing

Nath

Rohini

Kumar

2021

Biocatalysis and Agricultural Biotechnology

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Discovery of potential neurodegenerative inhibitors in Alzheimer’s disease by casein kinase 1 structure-based virtual screening

Rodrigues

Silva

2017

Med Chem Res

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Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins

James

Ramanathan

2018

Appl Biochem Biotechnol

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Targeting ErbB family of receptors is an important therapeutic option, because of its essential role in the broad spectrum of human cancers, including non-small cell lung cancer (NSCLC). Therefore, in the present work, considerable effort has been made to develop an inhibitor against HER family proteins, by combining the use of pharmacophore modelling, docking scoring functions, and ADME property analysis. Initially, a five-point pharmacophore model was developed using known HER family inhibitors. The generated model was then used as a query to screen a total of 468,880 compounds of three databases namely ZINC, ASINEX, and DrugBank. Subsequently, docking analysis was carried out to obtain hit molecules that could inhibit the HER receptors. Further, analysis of GLIDE scores and ADME properties resulted in one hit namely BAS01025917 with higher glide scores, increased CNS involvement, and good pharmaceutically relevant properties than reference ligand, afatinib. Furthermore, the inhibitory activity of the lead compounds was validated by performing molecular dynamic simulations. Of note, BAS01025917 was found to possess scaffolds with a broad spectrum of antitumor activity. We believe that this novel hit molecule can be further exploited for the development of a pan-HER inhibitor with low toxicity and greater potential.

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High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents

Cited by 10 publications

References 30 publications

Identification of Mpro inhibitors of SARS-CoV-2 using structure based computational drug repurposing

Identification of Mpro inhibitors of SARS-CoV-2 using structure based computational drug repurposing

Discovery of potential neurodegenerative inhibitors in Alzheimer’s disease by casein kinase 1 structure-based virtual screening

Ligand-Based Pharmacophore Screening Strategy: a Pragmatic Approach for Targeting HER Proteins

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