Protein allosteric site identification using machine learning and per amino acid residue reported internal protein nanoenvironment descriptors.

Allosteric regulation plays a crucial role in modulating protein functions and represents a promising strategy in drug development, offering enhanced specificity and reduced toxicity compared to traditional active site inhibition. Existing computational methods for predicting allosteric sites on proteins often rely on static protein surface pocket features, normal mode analysis or extensive molecular dynamics simulations encompassing both the protein function modulator and the protein itself. In this study, we introduce an innovative methodology that employs a per amino acid residue classifier to distinguish allosteric site-forming residues (AFRs) from non-allosteric, or free residues (FRs).

Bilateral Superficial Cervical Plexus Block to Avoid Airway Manipulation in a Patient With Tracheal Compression and Bleeding Nodular Tracheal Infiltration: A Safe and Feasible Option.

This case report describes the successful application of bilateral superficial cervical plexus block (SCPB) to avoid airway manipulation in a patient with tracheal compression and bleeding nodular tracheal infiltration. Our patient was a 65-year-old male with Type 2 diabetes mellitus and systemic hypertension who presented with swelling in the anterior aspect of the right neck, difficulty swallowing, and hemoptysis. Imaging revealed significant tracheal compression and nodular tracheal infiltration that was bleeding on touch.

Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase.

Tuberculosis (TB) continues to be a major global health burden, with high incidence and mortality rates, compounded by the emergence and spread of drug-resistant strains. The limitations of current TB medications and the urgent need for new drugs targeting drug-resistant strains, particularly multidrug-resistant (MDR) and extensively drug-resistant (XDR) TB, underscore the pressing demand for innovative anti-TB drugs that can shorten treatment duration. This has led to a focus on targeting energy metabolism of Mycobacterium tuberculosis (Mtb) as a promising approach for drug discovery.

Post-operative Clinical Evaluation of Endoscopic Dacryocystorhinostomy: Insights from a Three-Month Follow-Up Study.

A bibliometric analysis concluded that the evaluation of post-operative outcomes of endoscopic dacryocystorhinostomy in Indonesia had yet to be done. Hence, this study aims to assess the postoperative outcomes of endoscopic dacryocystorhinostomy, focusing on ostium granulation, intranasal synechiae, membranous obstruction, and ostium stenosis after a three-month follow-up in our Indonesian center. A longitudinal study (2017-2023) at our Indonesian center included cases with a minimum of three-month follow-up.

ZnO-NPs/AC composite antibacterial agents with N-halamine glycinate functionalized silica-mesoporous silica coating for water disinfection.

This work deals with the synthesis, structural characterization and applications of halamine glycinate functionalized silica-mesoporous silica coated ZnO-NPs/AC composite for water disinfection. Several nanocomposite materials were obtained: ZnO-NPs/AC, ZnO-NPs/AC@SiO, ZnO-NPs/AC@SiO@mSiO, ZnO-NPs@SiO@mSiO-Gly and ZnO-NPs@SiO@mSiO--halamine-Gly. These nanocomposite materials were fully characterized via different physiochemical techniques including: FTIR, TGA, XPS, XRD, SEM, TEM and BET.