Sukalyan Kumar Kundu

Dengue imposes a profound global impact, with millions affected annually. Its transmission by Aedes mosquitoes poses significant challenges to combat, aggravated by urbanization and climate change. Despite efforts, no impeccable antiviral treatment exists to date, highlighting the urgency for a vaccine. Developing one encounters hurdles like the four distinctive serotypes of the virus and complex immune responses. In this study, we employed an immunoinformatics approach to design an epitope-based tetravalent subunit vaccine aimed at confronting all DENV serotypes. The study contemplates epitope prediction and screening, physicochemical assessment, molecular docking, molecular dynamics (MD) simulations, immune simulations, and in silico cloning. The vaccine construct comprises human β-defensin 3 adjuvant and 23 epitopes joined with linkers. Notably, the vaccine has an antigenicity of 0.9319 with 97.35% population coverage worldwide. Molecular docking with toll-like receptor 2 (TLR2) and TLR4 showed promising interactions with lowest energies of −1240.5 kJ/mol (76 members) and −1393.3 kJ/mol (40 members), respectively, exhibiting significant electrostatic, van dar Waals, and other interactions. Molecular dynamics (MD) simulations of 200 nanoseconds revealed the vaccine to be stable and flexible with the receptors. The solvent accessibility and radius of gyration were also in suitable ranges. The three-dose vaccine regimen elicited a robust and durable multi-lineage immune response, characterized by stable B and T-cell memory, sustained surveillance, and high-titer antibody production (IgM/IgG) alongside a pro-inflammatory cytokine profile (IFN-γ and IL-2) for effective antigen clearance. These findings suggest that our vaccine outperforms any other Dengue vaccine developed to date. However, since this study was conducted through in silico methods, in vitro and in vivo validations are required to confirm the vaccine as a potential candidate for clinical trials.

Basella alba L. (Malabar spinach/Indian spinach) is a widely consumed leafy vegetable with traditional medicinal uses. This study aimed to comparatively evaluate the phytochemical composition, functional groups, bioactive constituents, molecular docking and in vitro biological activities of leaf, fruit, and stem extracts of Basella alba . Quantitative results indicated that both TPC and TFC followed the order fruit > leaf > stem, with values of 654.18 ± 7.97, 394.19 ± 4.60, 335.97 ± 6.26 mg GAE/g and 720.36 ± 13.99, 684.71 ± 16.46, 561.29 ± 5.93 mg QE/g, respectively ( p < 0.05). FTIR analysis identified functional groups such as O–H, C=C, C–N, C=O corresponding to alcohols, amines, esters, carboxylic acids etc. consistent with GC–MS profiles. GC–MS analysis identified some top major compounds, including 1‐methyl‐5‐fluorouracil (9.63%), 3‐methylquinoline (8.55%), 1‐ethyl‐1H‐pyrazole‐3,4‐diamine (6.83%) in leaf, fruit and stem extract respectively. Antioxidant assays showed that the fruit extract exhibited the strongest activity, with the lowest IC₅₀ values for DPPH (25.27 ± 1.41 μg/mL) and H ₂ O ₂ (44.67 ± 2.54 μg/mL), and the highest TAC (570.09 ± 27.27 mg AAE/g), followed by leaf and stem extracts ( p < 0.05), In contrast, the leaf extract exhibited the highest antidiabetic activity with IC ₅₀ = 50.63 ± 1.93 μg/mL (α‐amylase) and 27.81 ± 1.85 μg/mL (α‐glucosidase), followed by fruit and stem extracts ( p < 0.05). Molecular docking indicated that 3‐methylquinoline from the fruit has the highest binding affinity for oxidoreductase (−8.3 kcal/mol), whereas 1H‐naphth[1,2‐d]imidazole from the leaf showed the strongest affinities for α‐amylase (−6.6 kcal/mol) and maltase‐glucoamylase (−7.1 kcal/mol), with favorable drug‐like properties. These findings support the ethnomedicinal relevence of B. alba and suggest its different parts may provide complementary therapeutic benefits.

Environmental pollution has been a significant concern for the last few years. The leather industry significantly contributes to the economy but is one of Bangladesh’s most prominent polluting industries. It is also responsible for several severe diseases such as cancer, lung diseases, and heart diseases of leather workers because they use bleaching agents and chemicals, and these have numerous adverse effects on human health. The study was aimed at isolating, identifying, and molecularly characterizing bacteria that produce protease enzymes that are highly capable of dehairing goat hide. Several attempts were made to isolate and identify protease‐producing bacterial strains from different soil samples of tannery wastes. Initially, a total of four isolates were selected from tannery soil. After the different phenotypic and morphological characterization, one isolate (BS2) showed Gram‐positive, rod‐shaped, and spore‐forming characteristics and could produce novel hair‐degrading protease enzymes. The growth profile and protease activity of the bacteria at 37°C were observed; a basal level of extracellular protease increased with time. The enzyme’s proteolytic activity was measured, and the unit of enzyme activity of the enzyme sample was 18.1. The ExPASy server (ProtParam) tool was used to estimate the physicochemical characteristics of the proteins and found molecular weight (MW) (7375.94 Da), aliphatic index (71.56), instability index (II, 80.63), Grand Average of Hydropathy (GRAVY) (−0.231), and isoelectric point (11.41). The protein–protein interactions (PPI) networks were generated using the Search Tool for the Retrieval of Interacting Genes (STRING) database and Cytoscape software. The PSIPRED v.4.0 and SAVES v.6.0 programs were used to determine the secondary and three‐dimensional assembly of the selected protein. They found alpha helix (16, 25.00%), extended strand (6, 9.38%), beta‐turn (5, 7.81%), and random coil (37, 57.81%). DNA isolation and purification were carried out, and the purity ratio was ~2.17 at 260 and 280 nm. Polymerase chain reaction (PCR) for amplifying the 16S rRNA gene was conducted, and the isolate was authentically recognized as Bacillus cereus (BS2) based on morphological, biochemical, and molecular analyses. The quantitative assessment has shown that 40 mL of culture centrifugation could dehair 2 × 1 cm of goat leather sample in 9 h. This potential bacterial strain can be used in the leather industry as an ecofriendly alternative to chemical dehairing, which can reduce environmental pollution and the risk of severe diseases among leather industry workers.

Dengue imposes profound global impact, with millions affected annually. Its transmission by Aedes mosquitoes poses significant challenges to combat, aggravated by urbanization and climate change. Despite efforts, no impeccable antiviral treatment exists to date, highlighting the urgency for a vaccine. Developing one encounters hurdles like the four distinctive serotypes of the virus and complex immune responses. In this study, we employed an immunoinformatics approach to design an epitope-based tetravalent subunit vaccine aimed at confronting all DENV serotypes. The study contemplates epitopes prediction, toxicity assessment, molecular docking, molecular dynamics (MD) simulations, immune simulations. On sequence retrieval, the epitopes were predicted and prioritized. The sequence of the finally designed vaccine was reached after a broad analysis of the antigenicity scores, serotype coverage, and population coverage. Human beta-defensin 3 has been added as an adjuvant to the core vaccine sequence that comprises 23 epitopes and linkers. Notably, the vaccine has the highest antigenicity (0.9319) and 97.35% population coverage worldwide. The molecular docking operations of the vaccine with toll-like receptor 2 (TLR2) and TLR4 showed promising interactions with lowest energies of -1240.5 kJ/mol (76 members) and -1393.3 kJ/mol (40 members), respectively. Molecular dynamics (MD) simulations were run up to 200 nanoseconds, and the complexes of the vaccine with TLR2 and TLR4 were found to be very stable and flexible. Moreover, in immune simulations, the vaccine evoked robust immune responses. These findings suggest that our vaccine outperforms any other Dengue vaccine developed to date. However, since this study was conducted through in silico methods, in vitro and in vivo validations are required to confirm the vaccine as a potential candidate for clinical trials.

COVID-19 has been a threat to the entire world for more than two years since its outbreak in December 2019 in Wuhan city of China. SARS-CoV-2, the causative agent, had been reported to mutate over time exposing new variants. To date, no impeccable cure for the disease has been unveiled. This study outlines an extensive in silico approach to scrutinize certain phytochemical compounds of Nigella sativa (mainly the black cumin seeds) targeting the spike protein and the main protease (M^pro) enzyme of the Omicron variant of SARS-CoV-2. The objective of this study is to investigate the extracted compounds with a view to developing a potential inhibitor against the concerned SARS-CoV-2 variant. The investigation contemplates drug-likeness analysis, molecular docking study, ADME and toxicity prediction, and molecular dynamics simulation which have been executed to elucidate different phytochemical and pharmacological properties of the tested compounds. Based on drug-likeness parameters, a total of 96 phytochemical compounds from N. sativa have been screened in the study. Interestingly, Nigelladine A among the compounds exhibited the highest docking score with both the targets with the same binding affinity which is 7.8kcal/mol. However, dithymoquinone, kaempferol, Nigelladine B, Nigellidine, and Nigellidine sulphate showed mentionable docking scores. Molecular dynamics up to 100nanoseconds were simulated under GROMOS96 43a1 force field for the protein-ligand complexes exhibiting the top-docking score. The root mean square deviations (RMSD), root mean square fluctuations (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), and the number of hydrogen bonds have been evaluated during the simulation. From the findings, the present study suggests that Nigelladine A showed the most promising results among the selected molecules. This framework, however, interprets only a group of computational analyses on selected phytochemicals. Further investigations are required to validate the compound as a promising drug against the selected variant of SARS-CoV-2.

Background:: Diabetes mellitus is a chronic metabolic disorder, the prevalence of which is increasing alarmingly throughout the world and imposes a serious impact on the health of the population as well as national economies. Effective management and primary prevention are essential to decrease the burden of diabetes faced by all nations. Although different therapies are available for diabetes, no known therapy can completely cure the disease, and many of them have a number of side effects with other limitations like long-term treatment, expensiveness, and less availability. Hence, the present review has given an emphasis on common dietary materials to find out a readily available source of anti-diabetic agents.Objective: The purpose of this work is to explore the anti-diabetic properties of certain spices which are most frequently used in Bangladesh and reported for their use in traditional treatment of diabetes and/or investigated scientifically for anti-diabetic activity.Methods: Two electronic databases, namely Pub Med and Google Scholar, were used for conducting a comprehensive search to collect information and data.Results: In this review, a total of 10 spices have been compiled with a brief description of their origin, part used, chemical constituents, mechanism of action, methods of experiment, model animals, and reported beneficial effects in diabetes with other pharmacological activities.Conclusion: The observed results of this study indicate the possibility of developing a therapeutic strategy called alternative and complementary medicine for the management of diabetes. The results also provide a starting point for researchers working with bioactive dietary plants with anti-diabetic potential.

The aim was to formulate and evaluate Gel/PVA hydrogels as a pH-sensitive matrix to deliver methotrexate (MTX) to colon. The primed Gel/PVA hydrogels were subjected to evaluation for swelling behavior, diffusion coefficient, sol-gel characteristic and porosity using an acidic (pH 1.2) and phosphate buffer (PBS) (pH 6.8 & pH 7.4) media. Fourier transform infrared spectroscopy (FTIR) and thermal gravimetric analysis (TGA) were performed to evaluate the chemical compatibility of the Gel/PVA hydrogel. The shape alteration and release of Gel/PVA hydrogel was conducted at pH 1.2, pH 6.8 and pH 7.4. The drug release kinetic mechanism was determined using various kinetic equations. The physicochemical evaluation tests and drug release profile results were found to be significant (p < 0.01). However, it was dependent on the polymers’ concentration, the pH of the release media and the amount of the cross-linking agent. Hydrogels containing the maximum amount of gel showed a dynamic equilibrium of 10.09 ± 0.18 and drug release of 93.75 ± 0.13% at pH 1.2. The kinetic models showed the release of MTX from the Gel/PVA hydrogel was non-Fickian. The results confirmed that the newly formed Gel/PVA hydrogels are potential drug delivery systems for a controlled delivery of MTX to the colon.