Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors
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DOI: 10.1007/s11224-020-01628-3
Abstract: Since HIV-1 integrase makes use of host genome machinery to accomplish the replication process, where LEDGF/p75 (a cellular cofactor) executes in the lentiviral integration process by interacting with integrase. Thus, the integrase-LEDGF/p75 interaction has become… read more here.
Keywords: hydrazine diazene; atom based; diazene derivatives; ledgf p75 ... See more keywords
Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors
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DOI: 10.1016/j.compbiolchem.2019.107197
Abstract: ATP dependent ParE enzyme is as an attractive target for the development of antibacterial agents. Atom based 3D-QSAR model AADHR.187 was developed based on the thirty eight Escherichia coli ParE inhibitors. The generated model showed… read more here.
Keywords: coli pare; escherichia coli; atom based; pare inhibitors ... See more keywords
Tree-Based QSAR Model for Drug Repurposing in the Discovery of New Antibacterial Compounds against Escherichia coli
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DOI: 10.3390/ph13120431
Abstract: Drug repurposing appears as an increasing popular tool in the search of new treatment options against bacteria. In this paper, a tree-based classification method using Linear Discriminant Analysis (LDA) and discrete indexes was used to… read more here.
Keywords: escherichia coli; drug repurposing; drug; model ... See more keywords
Do AutoML-Based QSAR Models Fulfill OECD Principles for Regulatory Assessment? A 5-HT1A Receptor Case
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DOI: 10.3390/pharmaceutics14071415
Abstract: The drug discovery and development process requires a lot of time, financial, and workforce resources. Any reduction in these burdens might benefit all stakeholders in the healthcare domain, including patients, government, and companies. One of… read more here.
Keywords: qsar models; development; model; automl based ... See more keywords
Combining structure-based and 3D QSAR pharmacophore models to discover diverse ligands against EGFR in oral cancer.
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DOI: 10.4155/fmc-2021-0205
Abstract: Background: Epidermal growth factor receptor-tyrosine kinase (EGFR-TK) is a well-known hallmark of oral and oropharyngeal cancers, as its overexpression leads to poor prognosis and malignancy. The activating EGFR mutations (particularly T790M and L858R double mutant)… read more here.
Keywords: cancer; oral cancer; combining structure; based qsar ... See more keywords