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Molecular Docking Simulation

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Machine learning assisted in Silico discovery and optimization of small molecule inhibitors targeting the Nipah virus glycoprotein.

Scientific reports
The Nipah virus (NiV), a lethal pathogen from the Paramyxoviridae family, presents a significant global health threat as a result of its high mortality rate and inter-human transmission. This investigation employed in silico methods that were assiste...

Isolation and characterization of a bioactive compound from Sphingomonas sanguinis DM with cytotoxic and molecular docking analysis.

Scientific reports
Datura metel, a common plant in the Solanaceae family, is known for its valuable medicinal properties. The metabolites created by its rhizosphere bacterium, Sphingomonas sanguinis DM, have garnered interest for their potential biological effects. Thi...

Investigating endophytic fungi of Calotropis procera for novel bioactive compounds: molecular docking and bioactivity insights.

Microbial cell factories
BACKGROUND: The rising danger of antibiotic resistance and the increasing burden of cancer worldwide have highlighted the necessity for a constant supply of new antimicrobial drugs and anticancer therapies. Endophytic fungi, recognized as a rich supp...

A Database for Large-Scale Docking and Experimental Results.

Journal of chemical information and modeling
The rapid expansion of readily accessible compounds over the past six years has transformed molecular docking, improving hit rates and affinities. While many millions of molecules may score well in a docking campaign, the results are rarely fully sha...

Protein interactions, network pharmacology, and machine learning work together to predict genes linked to mitochondrial dysfunction in hypertrophic cardiomyopathy.

Scientific reports
This study looked at possible targets for hypertrophic cardiomyopathy (HCM), a condition marked by thickening of the ventricular wall, primarily in the left ventricle. We employed differential gene analysis and weighted gene co-expression network ana...

Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach.

Scientific reports
The bacterial cell division protein FtsZ, a crucial GTPase, plays a vital role in the formation of the contractile Z-ring, which is essential for bacterial cytokinesis. Consequently, inhibiting FtsZ could prevent the formation of proto-filaments and ...

Exploring pesticide risk in autism via integrative machine learning and network toxicology.

Ecotoxicology and environmental safety
Autism Spectrum Disorder (ASD) is a prevalent neurodevelopmental condition influenced by both genetic and environmental factors, including pesticide exposure. This study aims to investigate the pathogenic mechanisms of ASD and identify potential caus...

A deep learning and molecular modeling approach to repurposing Cangrelor as a potential inhibitor of Nipah virus.

Scientific reports
Deforestation, urbanization, and climate change have significantly increased the risk of zoonotic diseases. Nipah virus (NiV) of Paramyxoviridae family and Henipavirus genus is transmitted by Pteropus bats. Climate-induced changes in bat migration pa...

Integrated bioinformatics, machine learning, and molecular docking reveal crosstalk genes and potential drugs between periodontitis and systemic lupus erythematosus.

Scientific reports
Evidence indicates a connection between periodontitis (PD) and systemic lupus erythematosus (SLE), though the underlying co-morbid mechanisms remain unclear. This study sought to identify the genetic factors and potential therapeutic agents involved ...

Identifying Lactylation-related biomarkers and therapeutic drugs in ulcerative colitis: insights from machine learning and molecular docking.

BMC pharmacology & toxicology
BACKGROUND: Ulcerative colitis (UC), a chronic relapsing-remitting inflammatory bowel disease. Recent studies have shown that lactylation modifications may be involved in metabolic-immune interactions in intestinal inflammation through epigenetic reg...