Computational Exploration of Potential Pharmacological Inhibitors Targeting the Envelope Protein of the Kyasanur Forest Disease Virus.

The limitations of the current vaccination strategy for the Kyasanur Forest Disease virus (KFDV) underscore the critical need for effective antiviral treatments, highlighting the crucial importance of exploring novel therapeutic approaches through in silico drug design. Kyasanur Forest Disease, caused by KFDV, is a tick-borne disease with a mortality of 3-5% and an annual incidence of 400 to 500 cases. In the early stage of infection, the envelope protein plays a crucial role by facilitating host-virus interactions. The objective of this research is to develop effective antivirals targeting the envelope protein to disrupt the virus-host interaction. In line with this, the 3D structure of the envelope protein was modeled and refined through molecular modeling techniques, and subsequently, ligands were designed via de novo design and pharmacophore screening, yielding 12 potential hits followed by ADMET analysis. The top five candidates underwent geometry optimization and molecular docking. Notably, compounds L4 (SA28) and L3 (CNP0247967) are predicted to have significant binding affinities of -8.91 and -7.58 kcal/mol, respectively, toward the envelope protein, based on computational models. Both compounds demonstrated stability during 200 ns molecular dynamics simulations, and the MM-GBSA binding free-energy values were -85.26 ± 4.63 kcal/mol and -66.60 ± 2.92 kcal/mol for the envelope protein L3 and L4 complexes, respectively. Based on the computational prediction, it is suggested that both compounds have potential as drug candidates for controlling host-virus interactions by targeting the envelope protein. Further validation through in-vitro assays would complement the findings of the present in silico investigations.

Nanobacterial Cellulose Production and Its Antibacterial Activity in Biodegradable Poly(vinyl alcohol) Membranes for Food Packaging Applications.

Nanobacterial cellulose (NBC) was produced and incorporated into biodegradable poly(vinyl alcohol) (PVA) in different weight ratios to obtain polymer nanocomposite membranes. The physicochemical properties of the membranes were studied using Fourier transform infrared (FTIR) spectroscopy, a universal testing machine (UTM), thermogravimetric analysis (TGA), wide-angle X-ray diffraction (WAXD) techniques, and field emission scanning electron microscopy (FESEM). FTIR confirmed the consolidation of NBC into PVA by exhibiting significant changes in the peaks compared to NBC and PVA individually. The highest tensile strength of 53.33 MPa and 235.30% elongation at break of the membrane M-10 mass % NBC was obtained, illuminating that NBC provides stiffness and PVA imparts elasticity. WAXD revealed that the crystalline nature of the membrane increases up to 10 mass % and decreases beyond it. The effect of NBC on the poly(vinyl alcohol) membranes for food packaging was investigated systematically. Among all the membranes, M-10 mass % NBC was found to be the most suitable for packaging applications. Membranes had antimicrobial activity against food microbes and showed degradability behavior in the soil. The tests on membranes for packaging revealed that fruits were protected from spoilage caused by microorganisms. Hence, the prepared membranes could be used as an alternative to conventional plastics for packaging applications.

Novel Polyelectrolyte Complex Membranes Containing Carboxymethyl Cellulose-Gelatin for Pervaporation Dehydration of Azeotropic Bioethanol for Biofuel.

Polyelectrolyte complex membranes (PECMs) were prepared by combining sodium carboxymethyl cellulose (NaCMC) and gelatin (Ge) with variations in the Ge content in the NaCMC matrix. Characterization methods, such as infrared spectroscopy (FTIR), wide-angle X-ray diffraction (WAXD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), contact angle analysis (CA), and universal testing machines (UTM) were used to investigate the physicochemical studies of the prepared membranes. The pervaporation characteristics of membranes with Ge content were investigated using an azeotropic mixture of water and bioethanol. The obtained data revealed that the membrane with 15 mass% of Ge (M-3) showed a maximum flux of 7.8403 × 10-2 kg/m2·h with separation selectivity of 2917 at 30 °C. In particular, the total and water flux of PECMs are shown as very close to each other indicating that the fabricated membranes could be employed to successfully break the azeotropic point of water-bioethanol mixtures. Using temperature-dependent permeation and diffusion data, the Arrhenius activation parameters were calculated, and the obtained values of water permeation (Epw) were considerably smaller than bioethanol permeation (EpE). Developed membranes showed the positive heat of sorption (ΔHs), suggesting that Henry's sorption mode is predominant.

Fabrication and Characterization of Poly(vinyl alcohol)-chitosan-capped Silver Nanoparticle Hybrid Membranes for Pervaporation Dehydration of Ethanol.

Chitosan-capped silver nanoparticle (CS-capped AgNPs)-incorporated Poly(vinyl alcohol) (PVA) hybrid membranes were prepared by a solution-casting technique for ethanol dehydration via pervaporation. The incorporation of CS-capped AgNPs into the PVA membrane and its influence on membrane properties and pervaporation-separation process of azeotropic water/ethanol mixture was studied. The addition of CS-capped AgNPs into the PVA membrane reduced the crystallinity, thereby increasing the hydrophilicity and swelling degree of the hybrid membrane, supported by contact angle (CA) analyzer and swelling degree experiments, respectively. Fourier transform infrared spectroscopy (FTIR) demonstrated the formation of polymeric matrix between PVA and CS and also the binding of AgNPs onto the functional group of CS and PVA, which was also reflected in the microstructure images demonstrated by scanning electron microscopy (SEM) and by 2θ angle of wide-angle X-ray diffraction (WAXD). The effect of CS-capped AgNPs on the thermal stability of the hybrid membrane was demonstrated by differential scanning calorimetry (DSC) and thermogravimetric analyzer (TGA). These characteristics of the hybrid membrane positively impact the efficiency of the dehydration of ethanol, as indicated by pervaporation experiments. The best performances in total flux (12.40 ± 0.20 × 10-2 kg/m2 h) and selectivity (3612.33 ± 6.03) at 30 °C were shown for CS-capped AgNPs PVA hybrid membrane containing 2 wt.% CS-capped AgNPs (M-4). This confirms that the developed hybrid membranes can be efficiently used to separate water from azeotropic aqueous ethanol.