Dayananda Sagar College of Engineering

Exposure of organic thin films to the natural atm. considerably affects their crystal geometry and correlated phys. properties.It is interesting to probe these organic systems′ phys. characteristics after a long period.Our previous study [1] reported the effect of the concentration of gold nanoparticles (AuNPs) on the photo-sensing properties of poly (3-hexylthiophene-2, 5-diyl) (P3HT) thin films.The present study reports the impact of natural atm. on XRD, UV-Vis, and photo-sensing characteristics of the same samples [1] after 5 years.It was observed that the photo-sensing response of the 0.1 % doped film is still optimum but has deteriorated considerably.

Acinetobacter baumannii-a member of the ESKAPE group-has been classified by the World Health Organization as a Priority 1 "critical" pathogen because of its formidable resistance to last-line antibiotics such as carbapenems and colistin. Identifying alternative therapeutics is therefore imperative, and natural product molecules are getting attention in this field. This study surveyed bioactive metabolites from Boerhavia diffusa and evaluated their affinity for GMP synthase (guaA), an enzyme essential for bacterial guanine nucleotide biosynthesis, by several AI-guided in silico approaches. A homology-modelled, energy-minimised 3D structure of guaA displayed sound stereochemistry, validating it as a docking target. Medicinal-chemistry profiling of a focused phytochemical library highlighted five Boeravinone derivatives-Boeravinones G (L1), F (L2), A (L3), B (L4), and I (L5)-that met stringent drug-likeness, ADME, and toxicity criteria. All five compounds docked to guaA with stronger binding energies (-7.6 to -8.4 kcal/mol) and richer hydrogen-bond networks than imipenem's interaction with its native penicillin-binding protein (-6.3 kcal/mol). L3 and L5 were the top performers, posting binding energies of -8.4 and -8.0 kcal/mol, respectively. One-hundred-nanosecond molecular-dynamics simulations confirmed complex stability, as evidenced by consistent RMSD, RMSF, and SASA trajectories, as well as favourable FEL and DCCM maps. MM/GBSA and MM/PBSA calculations further underscored thermodynamic viability: guaA-L3 and guaA-L5 complexes exhibited ΔG_bind values of -56.8 ± 28.1 and -62.1 ± 15.4 kcal/mol, respectively, outperforming other candidates. Collectively, these data nominate Boeravinone derivatives-particularly L3 and L5-as promising guaA inhibitors and furnish a computational blueprint for developing novel agents against multidrug-resistant A. baumannii.

Mycobacterium tuberculosis (Mtb) is a notorious pathogen that causes one of the highest mortalities globally. Due to a pressing demand to identify novel therapeutic alternatives, the present study aims to focus on screening the putative drug targets and prioritizing their role in antibacterial drug development. The most vital proteins involved in the Biotin biosynthesis pathway and the Lipoarabinomannan (LAM) pathway such as biotin synthase (bioB) and alpha-(1->6)-mannopyranosyltransferase A (mptA) respectively, along with other essential virulence proteins of Mtb were selected as drug targets. Among these, the ones without native structures were modelled and validated using standard bioinformatics tools. Further, the interactions were performed with naturally available lead molecules present in selected mushroom species such as Agaricus bisporus, Pleurotus djamor, Hypsizygus ulmarius. Through Gas Chromatography-Mass Spectrometry (GC-MS), 15 bioactive compounds from the methanolic extract of mushrooms were identified. Further, 4 were selected based on drug-likeness and pharmacokinetic screening for molecular docking analysis against our prioritized targets wherein Benz[e]azulene from Pleurotus djamor illustrated a good binding affinity with a LF rank score of -9.036 kcal mol ^-1 against nuoM (NADH quinone oxidoreductase subunit M) and could be used as a prospective candidate in order to combat Tuberculosis (TB). Furthermore, the stability of the complex are validated using MD Simulations and subsequently, the binding free energy was calculated using MM-GBSA analysis. Thus, the current in silico analysis suggests a promising role of compounds extracted from mushrooms in tackling the TB burden.