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Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling
Histone deacetylases constitute a group of enzymes that participate in several biological processes. Notably, inhibiting HDAC8 has become a...
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Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors
Phosphoinositide kinases (PIKs) are a type of lipid kinase that acts as an upstream activator of oncogenic signaling. Presently accessible...
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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches
DNA methyl transferases (DNMTs) are one of the crucial epigenetic modulators associated with a wide variety of cancer conditions. Among the DNMT...
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Clustering of atoms relative to vector space in the Z-matrix coordinate system and ‘graphical fingerprint’ analysis of 3D pharmacophore structure
The behavior of a molecule within its environment is governed by chemical fields present in 3D space. However, beyond local descriptors in 3D, the...
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Ligand-based pharmacophore modeling and machine learning for the discovery of potent aurora A kinase inhibitory leads of novel chemotypes
Aurora-A (AURKA) is serine/threonine protein kinase involved in the regulation of numerous processes of cell division. Numerous studies have...
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Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors
To date, many HDAC6 inhibitors have been identified and developed but none is clinically approved as of now. Through this study, we aim to obtain...
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Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations
Non-small cell lung cancer (NSCLC) is a widespread and often aggressive form of cancer affecting people worldwide. PIK3CA missense mutations play a...
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Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease
Cathepsin B is a cysteine protease lysosomal enzyme involved in several physiological functions. Overexpression of the enzyme enhances its...
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Pharmacophore map** of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease
Optimization and re-optimization of bioactive molecules using in silico methods have found application in the design of more active ones. Herein, we...
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Diaryl Pyrazoline, 1,3,4-Oxadizole, and 1,2,4-Triazole Pharmacophore Hybridization: Design, Synthesis, HDAC Inhibition, and Caspase 3/7 Activation Studies
AbstractObjective: The study aimed to employ the pharmacophore hybridization technique for the synthesis of novel anticancer compounds by combining...
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Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations
Parkinson’s disease is characterized by a multifactorial nature that is linked to different pathways. Among them, the abnormal deposition and...
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Computational discovery of dual potential inhibitors of SARS‐CoV‐2 spike/ACE2 and Mpro: 3D-pharmacophore, docking-based virtual screening, quantum mechanics and molecular dynamics
To find drugs against COVID-19, caused by the SARS-CoV-2, promising targets include the fusion of the viral spike with the human...
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Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2
Several existing drugs have gained initial consideration due to their therapeutic characteristics against COVID-19 ( C orona Vi rus D isease 20 19 )....
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Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studies
Tuberculosis is one of the leading causes of death of at least one million people annually. The deadliest infectious disease has caused more than 120...
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Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2
BackgroundVirgin coconut oil is mostly made up of saturated fatty acids in which approximately 72% are medium chain triglycerides. Medium chain...
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Pharmacophore-Based Hypothesis Combined with Molecular Docking Protocol for the Screening of Anticancer Compounds from Streptomyces sp.
Actinobacteria is one of the prolific sources of bioactive metabolites with diverse structural complexity. In specific, streptomyces remains a...
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Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening
Novel drug compound hunting was carried out for SARS-CoV-2 proteins with low mutation susceptibility. The probability of escape mutation and drug...
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Identification of Some Promising Heterocycles Useful in Treatment of Allergic Rhinitis: Virtual Screening, Pharmacophore Map**, Molecular Docking, and Molecular Dynamics
AbstractRhinitis is an allergic disease that causes troubles and restlessness for patients. In this research work we will focus on finding promising...
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Potential inhibitors of methionine aminopeptidase type II identified via structure-based pharmacophore modeling
Methionine aminopeptidase (MetAP2) is a metal-containing enzyme that removes initiator methionine from the N-terminus of a newly synthesized protein....
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A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics
Urea transporter is a membrane transport protein. It is involved in the transferring of urea across the cell membrane in humans. Along with urea...
