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Computational methods coupled with experimental validation play a critical role in the identification of novel inhibitory peptides that interact with viral antigenic determinants. The interaction between the receptor binding domain (RBD) of SARS-CoV-2 spike protein and the helical peptide of human angiotensin-converting enzyme-2 (ACE2) is a necessity for the initiation of viral infection. Herein, natural orthologs of human ACE2 helical peptide were evaluated for competitive inhibitory binding to the viral RBD by use of a computational approach, which was experimentally validated. A total of 624 natural ACE2 orthologous 32-amino acid long peptides were identified through a similarity search. Molecular docking was used to virtually screen and rank the peptides based on binding affinity metrics, benchmarked against human ACE2 peptide docked to the RBD. Molecular dynamics (MD) simulations were done for the human reference and the Nipponia nippon peptide as it exhibited the highest binding affinity (Gibbs free energy; −14 kcal/mol) predicted from the docking results. The MD simulation confirmed the stability of the assessed peptide in the complex (−12.3 kcal/mol). The top three docked-peptides (from Chitinophaga sancti, Nipponia nippon, and Mus musculus) and the human reference were experimentally validated by use of surface plasmon resonance technology. The human reference exhibited the weakest binding affinity (Kd of 318–441 pM) among the peptides tested, in agreement with the docking prediction, while the peptide from Nipponia nippon was the best, with 267–538-fold higher affinity than the reference. The validated peptides merit further investigation. This work showcases that the approach herein can aid in the identification of inhibitory biosimilar peptides for other viruses.

Accelerated energy use, negative environmental outcomes, and poor economic returns questioned the sustainability of contemporary agricultural production systems globally. The task is much more daunting in the northwestern part of India where the over exploitation of natural resources is a major concern for sustainable agricultural planning. An integrated farming system (IFS) encompasses various enterprises such as crops, dairy, poultry, and fisheries can offer a myriad of benefits in terms of enhanced farm productivity, profitability, and environmental sustainability. Hence, the study hypothesized that the complementary interaction between the different enterprises would improve food production and reduce negative environmental outcomes. Therefore, production potential and environmental sustainability in terms of energy efficiency, greenhouse gas emissions, and eco-efficiency of nine IFS models, namely, crop enterprise (M2); crop + dairy (M3); crop + dairy + fishery (M4); crop + dairy + fishery + poultry (M5); crop + dairy + fishery + poultry + duckery (M6); crop + dairy + fishery + poultry + duckery + apiary (M7); crop + dairy + fishery + poultry + duckery + apiary + boundary plantation (M8); crop + dairy + fishery + poultry + duckery + apiary + boundary plantation + biogas unit (M9); crop + dairy + fishery + poultry + duckery + apiary + boundary plantation + biogas unit + vermicompost (M10), were compared with the rice–wheat system (M1; the existing system). All the IFS models were tested between 2018 and 2021. The results revealed that the highest food production (61.5 Mg ha−1) was recorded under M10 followed by M9 (59.9 Mg ha−1). Concerning environmental sustainability, the combination of crop + dairy + fishery + poultry + duckery + apiary + boundary plantation + biogas unit + vermicompost (M10) recorded considerably higher energy output (517.6 × 103 MJ ha−1), net energy gain (488.5 × 103 MJ ha−1), energy ratio (17.8), and energy profitability (16.8 MJ MJ−1) followed by M9. Furthermore, the M10 had the lowest greenhouse gas (GHG) intensity (0.164 kg CO2 eq per kg food production). However, M9 had the highest eco-efficiency index (44.1 INR per kg GHG emission) followed by M10. Hence, an appropriate combination of diversified and complementary enterprises in a form of IFS model is a productive and environmentally robust approach for sustainable food production in the northwestern part of India.

Klebsiella pneumoniae is a Gram-negative pathogen of clinical relevance, which can provoke serious urinary and blood infections and pneumonia. This bacterium is a major public health threat due to its resistance to several antibiotic classes. Using a reverse vaccinology approach, 7 potential antigens were identified, of which 4 were present in most of the sequences of Italian carbapenem-resistant K. pneumoniae clinical isolates. Bioinformatics tools demonstrated the antigenic potential of these bacterial proteins and allowed for the identification of T and B cell epitopes. This led to a rational design and in silico characterization of a multiepitope vaccine against carbapenem-resistant K. pneumoniae strains. As adjuvant, the mycobacterial heparin-binding hemagglutinin adhesin (HBHA), which is a Toll-like receptor 4 (TLR-4) agonist, was included, to increase the immunogenicity of the construct. The multiepitope vaccine candidate was analyzed by bioinformatics tools to assess its antigenicity, solubility, allergenicity, toxicity, physical and chemical parameters, and secondary and tertiary structures. Molecular docking binding energies to TLR-2 and TLR-4, two important innate immunity receptors involved in the immune response against K. pneumoniae infections, and molecular dynamics simulations of such complexes supported active interactions. A codon optimized multiepitope sequence cloning strategy is proposed, for production of recombinant vaccine in classical bacterial vectors. Finally, a 3 dose-immunization simulation with the multiepitope construct induced both cellular and humoral immune responses. These results suggest that this multiepitope construct has potential as a vaccination strategy against carbapenem-resistant K. pneumoniae and deserves further validation.

The agrarian communities of South Asia are dominated by small and marginal farmers (10 resulted in achieving the maximum water productivity (6.72 kg/m3), energy productivity (1.50 kg/MJ), net return (9446 USD/ha), employment opportunities (792 man-days), sustainable livelihood index (70.2%), and nutrient cycling (138.12, 67.9, and 381.6 kg/ha of nitrogen, phosphorus, and potassium, respectively). These findings can be a scientific basis for the optimization and sustainable management of natural resources under different modules of IFS for the less-endowed small and marginal farmers.

Uropathogenic Escherichia coli has a propensity to build biofilms to resist host defense and antimicrobials. Recurrent urinary tract infection (UTI) caused by multidrug-resistant, biofilm-forming E. coli is a significant public health problem. Consequently, searching for alternative medications has become essential. This study was undertaken to investigate the antibacterial, synergistic, and antibiofilm activities of catechin isolated from Canarium patentinervium Miq. against three E. coli ATCC reference strains (ATCC 25922, ATCC 8739, and ATCC 43895) and fifteen clinical isolates collected from UTI patients in Baghdad, Iraq. In addition, the expression of the biofilm-related gene, acrA, was evaluated with and without catechin treatment. Molecular docking was performed to evaluate the binding mode between catechin and the target protein using Autodock Vina 1.2.0 software. Catechin demonstrated significant bactericidal activity with a minimum inhibitory concentration (MIC) range of 1–2 mg/mL and a minimum bactericidal concentration (MBC) range of 2–4 mg/mL and strong synergy when combined with tetracycline at the MBC value. In addition, catechin substantially reduced E. coli biofilm by downregulating the acrA gene with a reduction percent ≥ 60%. In silico analysis revealed that catechin bound with high affinity (∆G = −8.2 kcal/mol) to AcrB protein (PDB-ID: 5ENT), one of the key AcrAB-TolC efflux pump proteins suggesting that catechin might inhibit the acrA gene indirectly by docking at the active site of AcrB protein.

The utilization of waste rubber in concrete composites has gained more attention nowadays owing to its enhanced engineering properties and eco-friendly viability. This study explored the effect of waste rubber sizes and its contents on the mechanical properties of developed concrete composites. Rubber waste with various particle sizes (R1, R5 and R10) was replaced with 10%, 20% and 30% of aggregates by volume, and the workability, compressive, splitting tensile and flexural strengths and impact resistance of the developed composite were investigated. An increase in the waste rubber contents decreased the slump of the composite due to the rougher surface of the rubber particles. The reduction in the slump was more pronounced for mixtures with smaller rubber sizes. Similarly, an increase in rubber contents decreased the compressive strength, tensile strength and flexural strength because of the lower stiffness of the used rubber waste and the poor bond between the rubber particles and the matrix. For instance, an approximately 27% decrease in compressive strength was observed for the mixture incorporating 20% of R1 rubber compared to that of the control mixture without rubber. It was observed that the incorporation of rubber waste in the concrete composite led to an enhanced resilience toward impact loading due to the improved energy dissipation mechanism offered by the rubberized concrete composite. For example, 13 blows in the case of 30% of the rubber replacement were required for the final crack as compared to 5 blows for the control mixture without rubber. It can be concluded that the choice of the optimal replacement ratio and the size of the rubber yield the developed rubberized concrete composite with a desirable strength and impact resistance.

The secondary metabolites of endemic plants from the Rutaceae family, such as Burkillanthusmalaccensis (Ridl.) Swingle from the rainforest of Malaysia, has not been studied. Burkillanthusmalaccensis (Ridl.) Swingle may produce antibacterial and antibiotic-potentiating secondary metabolites. Hexane, chloroform, and methanol extracts of leaves, bark, wood, pericarps, and endocarps were tested against bacteria by broth microdilution assay and their antibiotic-potentiating activities. Chromatographic separations of hexane extracts of seeds were conducted to investigate effective phytochemicals and their antibacterial activities. Molecular docking studies of werneria chromene and dihydroxyacidissiminol against SARS-CoV-2 virus infection were conducted using AutoDock Vina. The methanol extract of bark inhibited the growth of Staphylococcusaureus, Escherichiacoli, and Pseudomonasaeruginosa with the minimum inhibitory concentration of 250, 500, and 250 µg/mL, respectively. The chloroform extract of endocarps potentiated the activity of imipenem against imipenem-resistant Acinetobacterbaumannii. The hexane extract of seeds increased the sensitivity of P. aeruginosa against ciprofloxacin and levofloxacin. The hexane extract of seeds and chloroform extract of endocarps were chromatographed, yielding werneria chromene and dihydroxyacidissiminol. Werneria chromene was bacteriostatic for P.aeruginosa and P.putida, with MIC/MBC values of 1000 > 1000 µg/mL. Dihydroxyacidissiminol showed the predicted binding energies of −8.1, −7.6, −7.0, and −7.5 kcal/mol with cathepsin L, nsp13 helicase, SARS-CoV-2 main protease, and SARS-CoV-2 spike protein receptor-binding domain S-RBD. Burkillanthusmalaccensis (Ridl.) Swingle can be a potential source of natural products with antibiotic-potentiating activity and that are anti-SARS-CoV-2.

A field experiment was conducted during the summer (pre-kharif) season of 2016 at the Agricultural Farm of the Institute of Agriculture (Palli Siksha Bhavana), Visva-Bharati, Sriniketan, Birbhum, West Bengal. The experiment comprising two factors; three cultivars and five weed management practices was laid out in a factorial randomized block design with three replications. Digitaria sanguinalis, among the grasses; Cyperus rotundus, among the sedges and Spilanthes acmella, among the broadleaved weeds were predominant throughout the cropping period of sesame (Sesamum indicum L.). The cultivar Rama recorded significantly the lower values of weed density, dry weight; higher values of capsules per plant (40), seeds per capsule(53) and seed yield (1181 kg ha-1) of sesame. Among the weed control treatments, integrated use of pendimethalin at 1.0 kg ha-1 at 1 PE + straw mulching at 3.5 t ha-1 at 15 DAS registered the lower weed density as well as dry weight of grassy, broadleaved, sedge and total weeds at 45 and 60 DAS; higher number of capsules plant-1 (41), seeds capsule-1(49), seed yield (1123 kg ha-1) and higher weed control efficiency (94.36%) at 60 DAS. The cultivar Rama with pendimethalin at 1.0 kg ha-1at PE + straw mulching at 3.5 t ha-1 was found to be effective in controlling composite weed flora. Lower values of weed density and weed dry weight; higher values of yield and yield attributes of sesame and weed control efficiency were registered with combination of cultivar Rama and pendimethalin at 1.0 kg ha-1 at PE + straw mulching at 3.5 t ha-1 at 15 DAS. The treatment straw mulching at 3.5 t ha-1 was found to be effective in controlling broadleaved weeds. Thus, integrated use of weed competitive cultivar Rama along with pendimethalin at 1.0 kg ha-1 at PE + straw mulching at 3.5 t ha-1 at 15 DAS appeared to be the most promising approach for effective weed management and obtaining higher productivity of summer sesame.

Breast cancer is the second most common cancer among women worldwide. Several signaling pathways have been implicated as causative and progression agents. The tumor necrosis factor (TNF) α protein plays a dual role in promoting and inhibiting cancer depending largely on the pathway initiated by the binding of the protein to its receptor. Zerumbone, an active constituent of Zingiber zerumbet, Smith, is known to act on the tumor necrosis factor pathway upregulating tumour necrosis factor related apoptosis inducing ligand (TRAIL) death receptors and inducing apoptosis in cancer cells. Zerumbone is a sesquiterpene that is able to penetrate into the hydrophobic pockets of proteins to exert its inhibiting activity with several proteins. We found a good binding with the tumor necrosis factor, kinase κB (IKKβ) and the Nuclear factor κB (NF-κB) component proteins along the TNF pathway. Our results suggest that zerumbone can exert its apoptotic activities by inhibiting the cytoplasmic proteins. It inhibits the IKKβ kinase that activates the NF-κB and also binds to the NF-κB complex in the TNF pathway. Blocking both proteins can lead to inhibition of cell proliferating proteins to be downregulated and possibly ultimate induction of apoptosis.