Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy.

Leprosy, caused by Mycobacterium leprae, remains a significant global health challenge, necessitating innovative approaches to therapeutic intervention. This study employs advanced computational drug discovery techniques to identify potential inhibitors against the ML2640c protein, a key factor in the bacterium's ability to infect and persist within host cells. Utilizing a comprehensive methodology, including virtual screening, re-docking, molecular dynamics simulations, and free energy calculations, we screened a library of compounds for their interaction with ML2640c. Four compounds (24349836, 26616083, 26648979, and 26651264) demonstrated promising inhibitory potential, each exhibiting unique binding energies and interaction patterns that suggest a strong likelihood of disrupting the protein function. The study highlights the efficacy of computational methods in identifying potential therapeutic candidates, presenting compound 26616083 as a notably potent inhibitor due to its excellent binding affinity and stability. Our findings offer a foundation for future experimental validation and optimization, marking a significant step forward in the development of new treatments for leprosy. This research not only advances the fight against leprosy but also showcases the broader applicability of computational drug discovery in tackling infectious diseases.

Thermodynamics of Azo Dye Adsorption on a Newly Synthesized Titania-Doped Silica Aerogel by Cogelation: A Comparative Investigation with Silica Aerogels and Activated Charcoal.

The adsorption isotherms of azo dyes on a newly synthesized titania-doped silica (TdS) aerogel compared to silica aerogels and activated charcoal (AC) are systematically investigated. Monolithic TdS aerogels were synthesized by the cogelation process followed by supercritical drying of tetraethyl orthosilicate (TEOS) as a gel precursor and titanium(IV) isopropoxide (TTIP) as a metal complex precursor for co-polymerization in ethanol solvent. An acid-base catalyst was used for the hydrolysis and condensation of TEOS and TTIP. The effect of Ti4+ doping in a silica aerogel on the mesoporous structure and the adsorption capacity of methylene blue (MB) and crystal violet (CV) dyes were evaluated from the UV-vis absorption spectra. In order to compare the adsorption isotherms, the surface areas of silica and TdS aerogels were first normalized with respect to AC, as adsorption is a surface phenomenon. The azo dye equilibrium adsorption data were analyzed using different isotherm equations and found to follow the Langmuir adsorption isotherm. The maximum monolayer adsorption capacities for the adsorbent TdS aerogel normalized with the AC of the Langmuir isotherm are 131.58 and 159.89 mg/g for MB and CV dyes, respectively. From the Langmuir curve fitting, the Q max value of the TdS aerogel was found to increase by 1.22-fold compared to AC, while it increased 1.25-1.53-fold compared to the silica aerogel. After four cycles, regeneration efficiency values for MB and CV dyes are about 84 and 80%, respectively. The study demonstrates the excellent potential and recovery rate of silica and TdS aerogel adsorbents in removing dyes from wastewater. The pore volume and average pore size of the new aerogel, TdS, were found to be lower than those of the silica aerogel. Thus, a new TdS aerogel with a high capacity of adsorption of azo dyes is successfully achieved.