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Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies
VEGFR2 and FAK signaling pathways are interconnected and have synergistic effects on tumor angiogenesis, growth, and metastasis. Thus, instead of...
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Insilico design of an allosteric modulator targeting the protein–protein interaction site of 3 Phosphoinositide dependent Kinase-1: design, synthesis and biological activity
The signalling pathways in human cells mostly rely on protein–protein interactions (PPI) for their function. Such a PPI site in 3 Phosphoinositide...
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Identification of potent anti-immunogenic agents through virtual screening, 3D-QSAR studies, and in vitro experiments
A wealth of literature has highlighted the discovery of various immune modulators, frequently used in clinical practice, yet associated with numerous...
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Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies
Dietary compounds play an important role in the prevention and treatment of many cancers, although their specific molecular mechanism is not yet...
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Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1
ContextProtein–protein interaction interfaces play a major role in cell signaling pathways. There is always a great interest in develo**...
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Zika Virus NS3 Protease Pharmacophore Anchor Model and Drug Discovery
Zika virus (ZIKV) of the flaviviridae family, is the cause of emerging infections characterized by fever, Guillain-Barré syndrome (GBS) in adults and...
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Targeting and ultrabroad insight into molecular basis of Resistance-nodulation-cell division efflux pumps
Resistance-nodulation-cell devision (RND) efflux pump variants have attracted a great deal of attention for efflux of many antibiotic classes, which...
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Computational design of PD-L1 small molecule inhibitors for cancer therapy
Drug repurposing opens new avenues in cancer therapy. Drug repurposing, or finding new uses for existing drugs, can substantially reduce drug...
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Computational Protein Binding
Why it is important to know this material? The computational approach to protein binding has become a crucial methodology in drug design and...
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Chemical modulation of cytosolic BAX homodimer potentiates BAX activation and apoptosis
The BCL-2 family protein BAX is a major regulator of physiological and pathological cell death. BAX predominantly resides in the cytosol in a...
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Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations
The interleukin-1 receptor like ST2 has emerged as a potential drug discovery target since it was identified as the receptor of the novel cytokine...
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SARS-CoV-2 Spike Protein: A Review of Structure, Function, Care, Vaccines, and Possible Inhibitors Designed by Molecular Modeling
In Wuhan, Hubei Province, China, a new species of coronavirus has emerged, defined as SARS-CoV-2, which causes severe acute respiratory syndrome,...
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Computer-Aided Drug Design: An Update
Computer-aided drug design (CADD) approaches are playing an increasingly important role in understanding the fundamentals of ligand-receptor...
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Molecular Multi-target Approach on COVID-19 for Designing Novel Chemicals
The pandemic situation that emerged due to the SARS-CoV-2 virus has dismayed the social and economic set up badly, and still no cure is available to...
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Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
Computer-aided strategies are useful for reducing the costs and increasing the success-rate in drug discovery. Among these strategies, methods based...
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Basic Concepts of Design of Peptide-Based Therapeutics
Peptides are natural ligands for numerous receptors in the human body, and many of these, such as hormones, neurotransmitters, and growth factors,...
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Evaluation of antibacterial, antioxidant, cytotoxic, and acetylcholinesterase inhibition activities of novel [1,4] benzoxazepines fused to heterocyclic systems with a molecular modeling study
Microbial pathogenesis, cancer progression, and neurological diseases are associated with oxidative stress due to the increased production of...
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FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
The prevalence of HIV-1 infection continues to pose a significant global public health issue, highlighting the need for antiretroviral drugs that...
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Exploring protein hotspots by optimized fragment pharmacophores
Fragment-based drug design has introduced a bottom-up process for drug development, with improved sampling of chemical space and increased...
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Therapeutic strategies for identifying small molecules against prion diseases
Prion diseases are fatal neurodegenerative disorders, for which there are no effective therapeutic and diagnostic agents. The main pathological...
