Search
Search Results
-
A pharmacophore-guided deep learning approach for bioactive molecular generation
The rational design of novel molecules with the desired bioactivity is a critical but challenging task in drug discovery, especially when treating a...
-
Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta
This paper presents a novel approach called Pharmacophore Activity Delta for extracting outstanding pharmacophores from a chemogenomic dataset, with...
-
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...
-
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...
-
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...
-
Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations
Undecaprenyl Pyrophosphate Synthase (UPPS) is a vital target enzyme in the early stages of bacterial cell wall biosynthesis. UPPS inhibitors have...
-
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...
-
Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
Nowadays, an efficient and robust virtual screening procedure is crucial in the drug discovery process, especially when performed on large and...
-
Exploring Triazole Derivatives as DPP IV Inhibitors: Advancing Type II Diabetes Treatment via Molecular Structure Investigation and Pharmacophore Modelling
PurposeDiabetes is a serious global health concern attributable to high rate of morbidity and mortality. Fortuitously, recent research has revealed...
-
Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling
In this paper, we report the synthesis and the structure–activity relationship study of three hydrazone analogs; the Schiff base hydrazone SBH and 2,...
-
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...
-
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors
Protein kinase Cβ (PKCβ) is considered as an attractive molecular target for the treatment of COVID-19-related acute respiratory distress syndrome...
-
Improvement of binding pose prediction of the MR1 covalent ligands by inclusion of simple pharmacophore constraints and structural waters in the docking process
The major histocompatibility complex (MHC) class I-related molecule, MR1, is a key component of the immune system, presenting antigens to T-cell...
-
Cofactor-Receptor Interaction-Based Pharmacophore Design for Development of Novel Inhibitors: A Case Study Against Tuberculosis
Pharmacophore modelling has evolved over a century now to become an indispensable part of computer-aided drug design (CADD) that is quite diversified...
-
Pharmacophore modelling and molecular dynamics simulation to identify novel molecules targeting catechol-O-methyltransferase and dopamine D3 receptor to combat Parkinson’s disease
Parkinson’s disease is a neurological illness that slowly impairs a small number of neurons in the substantia nigra, a part of the brain. Dopamine, a...
-
Trio-pharmacophore DNA-encoded chemical library for simultaneous selection of fragments and linkers
The split-and-pool method has been widely used to synthesize chemical libraries of a large size for early drug discovery, albeit without the...
-
Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells
Dye-sensitized solar cells (DSSCs) are cost-effective, sustainable, and versatile electricity producers, allowing them to be incorporated into a...
-
Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors
ContextThe Hedgehog (Hh) signaling pathway is a crucial regulator of various cellular processes. Dysregulated activation of the Smoothened (SMO)...
-
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...
-
In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies
BackgroundMultidrug-resistant tuberculosis (particularly resistant to pyrazinoic acid) is a life-threatening chronic pulmonary disease. Running a...
