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Discovery of novel JAK1 inhibitors through combining machine learning, structure-based pharmacophore modeling and bio-evaluation
BackgroundJanus kinase 1 (JAK1) plays a critical role in most cytokine-mediated inflammatory, autoimmune responses and various cancers via the...
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Pharmacophore variants of the macrocyclic peptide triazole inactivator of HIV-1 Env
Previously we established a family of macrocyclic peptide triazoles (cPTs) that inactivate the Env protein complex of HIV-1, and identified the...
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The trimethoxyphenyl (TMP) functional group: a versatile pharmacophore
The Trimethoxyphenyl (TMP) group serves as a pharmacophore in numerous potent agents exhibiting diverse bioactivity effects. This moiety is...
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Epigallocatechin gallate and curcumin inhibit Bcl-2: a pharmacophore and docking based approach against cancer
The protein Bcl-2, well-known for its anti-apoptotic properties, has been implicated in cancer pathogenesis. Identifying the primary gene responsible...
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Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies
Alzheimer’s disease (AD) is a leading cause of dementia in elderly patients. The pathophysiology of AD includes various pathways, such as the...
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Discovery of novel fatty acid amide hydrolase (FAAH) inhibitors as anti-Alzheimer’s agents through pharmacophore-based virtual screening, molecular docking and experimental validation
Alzheimer’s disease (AD) is the most prevalent form of neurodegenerative condition distinguished by the deposition of amyloid beta plaques and...
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Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer
BackgroundFibroblast growth factor receptor 3 is known as a favorable aim in vast range of cancers, particularly in bladder cancer treatment....
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Pharmacophore based virtual screening of cholinesterase inhibitors: search of new potential drug candidates as antialzheimer agents
Alzheimer’s disease (AD) is a distinctive medical condition characterized by loss of memory, orientation, and cognitive impairments, which is an...
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Identifying natural products for gastric cancer treatment through pharmacophore creation, 3D QSAR, virtual screening, and molecular dynamics studies
BackgroundGastric cancer (GC) is known as the fourth leading cause of cancer-related death and the fifth major cancer in the world, and this is a...
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Exploiting Water Dynamics for Pharmacophore Screening
Three-dimensional pharmacophore models have been proven extremely valuable in exploring novel chemical space through virtual screening. However,...
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In-silico identification of small molecule benzofuran-1,2,3-triazole hybrids as potential inhibitors targeting EGFR in lung cancer via ligand-based pharmacophore modeling and molecular docking studies
Lung cancer is one of the most common and deadly types of cancer worldwide, and the epidermal growth factor receptor (EGFR) has emerged as a...
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Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models
Purpose of ReviewThis article provides a review of the recent literature related to the FDA-approved drugs that had been repurposed as potential drug...
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Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore map**, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation
Pharmacophore modelling studies have been performed for a series of 2,4-disubstituted-pyrimidines derivatives as EGFR L858R/T790M tyrosine kinase...
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Development of structure-based pharmacophore to target the β-catenin-TCF protein–protein interaction
β-catenin concentration is methodically controlled by the Wnt signaling pathway, wherein mutations of this pathway can cause aberrant activation...
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The potential of 4-aryl-6-morpholino-3(2H)-pyridazinone-2-arylpiperazinylacetamide as a new scaffold for SIRT2 inhibition: in silico approach guided by pharmacophore map** and molecular docking
Numerous studies have demonstrated that the aberrant enzymatic activity of SIRTs has been linked to various diseases like diabetes, cancer,...
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Structure-activity relationship of pharmacophores and toxicophores: the need for clinical strategy
ObjectivesSometimes clinical efficacy and potential risk of therapeutic and toxic agents are difficult to predict over a long period of time. Hence...
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Design & synthesis of hybrid pharmacophore of β-lactam, 1,8-naphthyridine, and secondary amines; Discover their in vitro antimicrobial, anticancer properties & DFT and ADMET prediction studies
An efficient synthetic strategy was developed for the synthesis of hybrid pharmacophores; encompass the merging of β -lactams, 1,8-naphthyridine and...
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New sirtuin modulators: their uncovering, pharmacophore, and implications in drug discovery
Sirtuins are a group of enzymes known as class III histone deacetylases that catalyze the deacetylation reaction and are presented across various...
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Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and molecular dynamics simulation
COVID-19 is a novel disease caused by SARS-CoV-2 and has made a catastrophic impact on the global economy. As it is, there is no officially FDA...
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Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)
ObjectivesThe aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir,...