AIMC Topic: Molecular Docking Simulation
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Multi-Omics Analysis of the virulence factors and designing of next-generation multi-epitopes Vaccines against Rickettsia prowazekii: a computer-aided vaccine designing approach.
Journal of computer-aided molecular design
May 26, 2025
Rickettsia is a genus of bacteria that are obligate intracellular parasites and are responsible for the febrile diseases known collectively as Rickettsioses. The emergence of antibiotic resistance is an escalating concern and thus developing a vaccin...
Novel Antimicrobials from Computational Modelling and Drug Repositioning: Potential Strategies to Increase Therapeutic Arsenal Against Antimicrobial Resistance.
Molecules (Basel, Switzerland)
May 24, 2025
Antimicrobial resistance (AMR) is one of the most significant public health threats today. The need for new antimicrobials against multidrug-resistant infections is growing. The development of computational models capable of predicting new drug-targe...
On the Difficulty to Rescore Hits from Ultralarge Docking Screens.
Journal of chemical information and modeling
May 22, 2025
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound librarie...
Design, synthesis, and evaluation of triazolo[1,5-a]pyridines as novel and potent α‑glucosidase inhibitors.
Scientific reports
May 22, 2025
α-Glucosidase is a key enzyme responsible for controlling the blood glucose, making a pivotal target in the treatment of type 2 diabetes mellitus. Present work introducestriazolo[1,5-a]pyridine as a novel, potent scaffold for α-glucosidase inhibition...
Exploring Hidden Dangers: Predicting Mycotoxin-like Toxicity and Mapping Toxicological Networks in Hepatocellular Carcinoma.
Journal of chemical information and modeling
May 20, 2025
Mycotoxins are potent triggers of hepatocellular carcinoma (HCC) due to their intricate interplay with cellular macromolecules and signaling pathways. This study integrates machine learning and biomolecular analyses to elucidate the mechanisms underl...
Isolation and characterization of a bioactive compound from Sphingomonas sanguinis DM with cytotoxic and molecular docking analysis.
Scientific reports
May 8, 2025
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
May 8, 2025
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...
Integrated bioinformatics, machine learning, and molecular docking reveal crosstalk genes and potential drugs between periodontitis and systemic lupus erythematosus.
Scientific reports
May 6, 2025
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 ...
Dual-Site Targeting by Peptide Inhibitors of the N-Terminal Domain of Hsp90: Mechanism and Design.
Journal of chemical information and modeling
May 1, 2025
Heat shock protein 90 (Hsp90) is a pivotal molecular chaperone crucial in the maturation of client proteins, positioning it as a significant target for cancer therapy. However, the design of effective Hsp90 inhibitors presents substantial challenges ...
Integration of Bioinformatics and Machine Learning Strategies Identifies Ferroptosis and Immune Infiltration Signatures in Peri-Implantitis.
International journal of molecular sciences
May 1, 2025
Peri-implantitis (PI) is a chronic inflammatory disease that ultimately leads to the dysfunction and loss of implants with established osseointegration. Ferroptosis has been implicated in the progression of PI, but its precise mechanisms remain uncle...
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