Nipah virus (NiV) infections are highly contagious and can cause severe febrile encephalitis. An outbreak of NiV infection has reported high mortality rates in Southeast Asian countries including Bangladesh, East Timor, Malaysia, Papua New Guinea, Vietnam, Cambodia, Indonesia, Madagascar, Philippines, Thailand and India. Considering the high risk for an epidemic outbreak, the World Health Organization (WHO) declared NiV as an emerging priority pathogen. However, there are no effective therapeutics or any FDA approved drugs available for the treatment of this infection. Among the known nine proteins of NiV, glycoprotein plays an important role in initiating the entry of viruses and attaching to the host cell receptors. Herein, three antiviral databases consisting of 79,892 chemical entities have been computationally screened against NiV glycoprotein (NiV-G). Particularly, multi-step molecular docking followed by extensive molecular binding interactions analyses, binding free energy estimation, in silico pharmacokinetics, synthetic accessibility and toxicity profile evaluations have been carried out for initial identification of potential NiV-G inhibitors. Further, molecular dynamics (MD) simulation has been performed to understand the dynamic properties of NiV-G protein-bound with proposed five inhibitors (G1-G5) and their interactions behavior, and any conformational changes in NiV-G protein during simulations. Moreover, Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) based binding free energies (∆G) has been calculated from all MD simulation trajectories to understand the energy contribution of each proposed compound in maintaining and stabilizing the complex binding interactions with NiV-G protein. Proposed compounds showed high negative ∆G values ranging from -166.246 to -226.652 kJ/mol indicating a strong affinity towards the NiV-G protein.
In contemporary wastewater treatment industry, advanced oxidation techniques, membrane filtration, ion exchange, and reverse osmosis are used to treat chemically loaded wastewater. All these methods required highly toxic oxidizing chemicals, high capital investment in membrane/filter materials, and the installation of sophisticated equipment. Wastewater treatment through an adsorption process using biomass-based adsorbent is economical, user-friendly, and sustainable. Neem tree waste has been explored as an adsorbent for wastewater treatment. The chemical components in the neem biomass include carbohydrates, fat, fiber, cellulose, hemicellulose, and lignin, which support the functionalization of neem biomass. Moreover, adsorbent preparation from renewable resources is not only cost-effective and environmentally friendly but also helps in waste management for sustainable growth. Contemporary researchers explored the pre- and post-surface-modified neem biomass adsorbents in scavenging the pollutants from contaminated water. This review extensively explores the activation process of neem biomass, physical and chemical methods of surface modification mechanism, and the factors affecting surface modification. The pollutant removal through pre and post-surface-modified neem biomass adsorbents was also summarized. Furthermore, it also provides a comprehensive summary of the factors that affect the adsorption performance of the neem biomass-derived adsorbents against dyes, metal ions, and other emerging pollutants. Understanding the surface-modification mechanisms and the adsorption efficiency factor of adsorbents will help in harnessing their potential for more efficiently combatting environmental pollution and making strides toward a greener and more sustainable future.
Croton bonplandianus, a natural source traditionally used for treating various illnesses, including rheumatoid arthritis, was evaluated in this study. The effects of ethanolic extracts (CBEE) and aqueous fractions (CBAF) of C. bonplandianus leaves on arthritis-induced inflammation were studied using an albino rat model of inflammation induced by Freund's complete adjuvant. Eight test groups (n = 5 per group) and one vehicle control were used to evaluate the antiarthritic effects of different doses of CBEE and CBAF (125 mg.kg-1, 250 mg.kg-1, and 500 mg.kg-1) on days 5, 10, 15, and 20 compared to arthritic and vehicle controls. Arthritis severity was assessed using macroscopic arthritis grading, histological analysis, body weights, and paw thickness. CBEE and CBAF were found to reduce the prevalence of arthritis, increase body weight, and decrease paw inflammation compared to the vehicle control group by the 23rd day. In addition, they showed no effect on biochemical parameters, but a significant difference (p