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Repurposing bleomycin against HisG: computational, biophysical, and antibacterial evidence
Repurposing bleomycin against HisG: computational, biophysical, and antibacterial evidence
Acinetobacter baumannii (A. baumannii) has become a serious clinical threat due to its increasing antibiotic resistance, p...
A linear models approach to optimize carbazole-based dyes for solar cell applications
A linear models approach to optimize carbazole-based dyes for solar cell applications
The excellent characteristics of carbazole-based dyes have resulted in DSSCs with power conversion efficiencies (PCEs) tha...
Two faces of drug repurposing data in machine learning-driven structure-based virtual screening supported by interaction fingerprints
Two faces of drug repurposing data in machine learning-driven structure-based virtual screening supported by interaction fingerprints
Ensemble docking is a prominent source of protein-ligand complex structures, which could be conveniently analyzed with int...
DOCKweb: a web-based GUI platform for molecular modeling with DOCK6
DOCKweb: a web-based GUI platform for molecular modeling with DOCK6
Virtual screening (VS) and de novo design (DN) are powerful computational approaches used to identify and refine potential...
N2-substituted triazoles as trypanothione reductase inhibitors: in silico evaluation, synthesis, and anti-leishmanial activity
N2-substituted triazoles as trypanothione reductase inhibitors: in silico evaluation, synthesis, and anti-leishmanial activity
Leishmaniasis remains a significant global health challenge, driven by limited therapeutic options and rising drug resista...
Theoretical study for investigating three experimental dose–response curves of rosy odorants on human olfactory receptor OR2A25 via molecular docking calculations and statistical physics modeling
Theoretical study for investigating three experimental dose–response curves of rosy odorants on human olfactory receptor OR2A25 via molecular docking calculations and statistical physics modeling
Humans perceived rosy odorants, as well as other odorant molecules, through olfactory receptors that belong to the family ...
Integrating lncRNA data for prediction of miRNA-disease association using network fusion and matrix completion
Integrating lncRNA data for prediction of miRNA-disease association using network fusion and matrix completion
MicroRNAs (miRNAs) regulate essential biological processes and play critical roles in the pathogenesis of complex human di...
-aryl oleamides derived from indonesian palm oil as anticancer agents: from in silico design to synthesis and in vitro assay
-aryl oleamides derived from indonesian palm oil as anticancer agents: from in silico design to synthesis and in vitro assay
Fatty acid synthase (FASN) is overexpressed in many cancers and has therefore emerged as a potential target for anticancer...
HighDB: a structure-annotated cyclic peptide database for comparative analysis, template retrieval, and design-oriented applications
HighDB: a structure-annotated cyclic peptide database for comparative analysis, template retrieval, and design-oriented applications
Cyclic peptides are increasingly explored as modulators of difficult-to-drug targets and protein-protein interactions, yet...
Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey
Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey
Structure-based drug molecule generation remains a central challenge in computer-aided drug design. Recent advances in thr...
Oxidation-derived metabolites sustain the antioxidant network of quercetin
Oxidation-derived metabolites sustain the antioxidant network of quercetin
Quercetin is a widely consumed dietary flavonoid and nutraceutical with diverse biological activities, yet the mechanisms ...
Design, synthesis, biological evaluation, and in silico analysis of novel coumarin carboxamides as acetylcholinesterase and butyrylcholinesterase inhibitors and anticancer agents
Design, synthesis, biological evaluation, and in silico analysis of novel coumarin carboxamides as acetylcholinesterase and butyrylcholinesterase inhibitors and anticancer agents
In this study, coumarin-3-carboxamide derivatives were designed and evaluated through a comprehensive in silico and in vit...
Structure-optimization and structure-activity relationship of diphenylpyrazinyl aminoalkoxyacetic acid derivatives: piperidine substitution and hydrophobic modification as key strategies for IP receptor agonists
Structure-optimization and structure-activity relationship of diphenylpyrazinyl aminoalkoxyacetic acid derivatives: piperidine substitution and hydrophobic modification as key strategies for IP receptor agonists
To develop novel, highly potent, and safe IP receptor agonists, two series of diphenylpyrazinyl amino alkoxy acetic acid d...
Artificial intelligence in impurity prediction: current landscape, challenges, and future directions
Artificial intelligence in impurity prediction: current landscape, challenges, and future directions
Earlier identification, regulation of impurities in pharmaceutical products is critical throughout the medication developm...
Immunomodulatory activity of (L.) compounds identified via LC–ESI–MS and their COX-2-targeted anti-inflammatory potential: in vitro, in vivo and in silico analysis
Immunomodulatory activity of (L.) compounds identified via LC–ESI–MS and their COX-2-targeted anti-inflammatory potential: in vitro, in vivo and in silico analysis
Inula viscosa is a medicinal plant widely recognized in the Mediterranean area. Endemically, it has been used to manage va...
Machine learning-powered qualitative structure properties relationship models for prediction of corrosion inhibition efficiencies of triazoles
Machine learning-powered qualitative structure properties relationship models for prediction of corrosion inhibition efficiencies of triazoles
The development of a holistic theoretical framework that can predict the corrosion inhibition efficiency and evaluate the ...
Prediction of solubility of hydrogen in chemicals using QSPR-based machine learning approach: a comparative study
Prediction of solubility of hydrogen in chemicals using QSPR-based machine learning approach: a comparative study
The ‘Quantitative Structure–Property Relationship’ (QSPR) method has been used for the prediction of sol...
Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activity
Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activity
Peptide-based therapeutics such as tirzepatide and semaglutide target the neuroendocrine system to remediate both diabetes...
Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance
Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance
Antimicrobial resistance is a constant threat to global public health, requiring innovative strategies for therapeutic tar...
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays
Although small molecule superposition is a standard technique in drug discovery, a rigorous performance assessment of the ...
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras
Molecular machine learning (ML) has proven important for tackling various molecular problems, such as predicting molecular...
ConoDL: a deep learning framework for rapid generation and prediction of conotoxins
ConoDL: a deep learning framework for rapid generation and prediction of conotoxins
Conotoxins, being small disulfide-rich and bioactive peptides, manifest notable pharmacological potential and find extensi...
Elucidating allosteric signal disruption in PBP2a: impact of N146K/E150K mutations on ceftaroline resistance in methicillin-resistant
Elucidating allosteric signal disruption in PBP2a: impact of N146K/E150K mutations on ceftaroline resistance in methicillin-resistant
Ceftaroline (CFT) effectively combats methicillin-resistant Staphylococcus aureus (MRSA) by binding to the allosteric site...
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry
The COVID-19 pandemic, caused by SARS-CoV-2, has underscored the urgent need for effective antiviral therapies, particular...
Discovering promising drug candidates for Parkinson’s disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA
Discovering promising drug candidates for Parkinson’s disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA
Parkinson’s disease (PD) is a progressive neurological disorder with an increasing prevalence in aging populations. ...
Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors
Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors
One of the most widespread diseases recognized all over the world is diabetes, accounting for 1.5 million deaths ...
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL
Gallic acid (GA), a naturally occurring compound with antioxidant, anti-inflammatory, anti-apoptotic, and regenerative pro...
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4
From closed to open: three dynamic states of membrane-bound cytochrome P450 3A4
Cytochrome P450 3A4 (CYP3A4) is a membrane bound monooxygenase. It metabolizes the largest proportion of all orally ingest...
Convolidine as potent BACE1 inhibitor for Alzheimer’s disease; in-silico coupled with in-vitro assessment
Convolidine as potent BACE1 inhibitor for Alzheimer’s disease; in-silico coupled with in-vitro assessment
Alzheimer’s Disease is a chronic progressive neurodegenerative disorder characterized by impaired intellect and cogn...
Synthesis, TD-DFT calculations, molecular docking and ADME studies of new spiro-oxindole derivatives containing 5(4H)-oxazolone as anti-viral and anti-bacterial agents
Synthesis, TD-DFT calculations, molecular docking and ADME studies of new spiro-oxindole derivatives containing 5(4H)-oxazolone as anti-viral and anti-bacterial agents
Spiro pyrrolidine oxindole and oxazolone compounds have been widely used in medicinal chemistry. They can show anti-viral,...
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