The conventional drug discovery approach is an expensive and time-consuming process, but its limitations have been overcome with the help of mathematical modeling and computational drug design approaches. Previously, finding a small molecular candidate as a drug against a disease was very costly and required a long time to screen a compound against a specific target. The development of novel targets and small molecular candidates against different diseases including emerging and reemerging diseases remains a major concern and necessitates the development of novel therapeutic targets as well as drug candidates as early as possible. In this regard, computational and mathematical modeling approaches for drug development are advantageous due to their fastest predictive ability and cost-effectiveness features. Computer-aided drug design (CADD) techniques utilize different computer programs as well as mathematics formulas to comprehend the interaction of a target and drugs. Traditional methods to determine small-molecule candidates as a drug have several limitations, but CADD utilizes novel methods that require little time and accurately predict a compound against a specific disease with minimal cost. Therefore, this review aims to provide a brief insight into the mathematical modeling and computational approaches for identifying a novel target and small molecular candidates for curing a specific disease. The comprehensive review mainly focuses on biological target prediction, structure-based and ligand-based drug design methods, molecular docking, virtual screening, pharmacophore modeling, quantitative structure–activity relationship (QSAR) models, molecular dynamics simulation, and MM-GBSA/MM-PBSA approaches along with valuable database resources and tools for identifying novel targets and therapeutics against a disease. This review will help researchers in a way that may open the road for the development of effective drugs and preventative measures against a disease in the future as early as possible.

Vannamei shrimp (Litopenaeus vannamei) is an important food commodity of economic benefit due to its high price, low susceptibility to disease, and popularity for consumption. These advantages have led many farmers to cultivate vannamei shrimp. Efforts are underway to improve the aquaculture performance of this species, including the use of probiotics, which are non-pathogenic bacteria that aid in digestion and help fight disease. Probiotics are usually obtained from the intestines of vannamei shrimp or the culture environment. They are low-cost, non-pathogenic, and largely non-toxic source of antibiotics and are able to synthesize various metabolites that have antibacterial functions and applications. Research on probiotic use has primarily been focused on increasing vannamei shrimp aquaculture production. Bacterial species, such as Lactobacillus or Nitrobacter, can be administered orally, by injection, or as a supplement in aquaculture water. Probiotics help to improve survival rate, water quality, immunity, and disease resistance through space competition with disease-causing bacteria, such as Vibrio spp. An increased number of probiotic bacteria suppresses the growth and presence of pathogenic bacteria, which lowers disease susceptibility. In addition, probiotic bacteria also aid digestion by breaking down complex compounds into simpler substances that the body can absorb more easily. This mechanism improves growth performance in terms of weight, length, and feed conversion ratio. This review aimed to provide information regarding contribution of probiotic to improve vannamei shrimp production in aquaculture. Keywords: application, bacteria, farm, microbiome, shrimp.

Md Afsar Ahmed Sumon, Tofael Ahmed Sumon, Md. Ashraf Hussain, Su-Jeong Lee, Won Je Jang, S. M. Sharifuzzaman, Christopher L. Brown, Eun-Woo Lee, and Md. Tawheed Hasan. J. Microbiol. Biotechnol. 2022;32:681-98. https://doi.org/10.4014/jmb.2202.02032

Pancreatic cancer is a very deadly disease with a 5-year survival rate, making it one of the leading causes of cancer-related deaths globally. Focal adhesion kinase 1 (FAK1) is a ubiquitously expressed protein in pancreatic cancer. FAK, a tyrosine kinase that is overexpressed in cancer cells, is crucial for the development of tumors into malignant phenotypes. FAK functions in response to extracellular signals by triggering transmembrane receptor signaling, which enhances focal adhesion turnover, cell adhesion, cell migration, and gene expression. The ligand-based drug design approach was used to identify potential compounds against the target protein, which included molecular docking: ADME (absorption, distribution, metabolism, and excretion), toxicity, molecular dynamics (MD) simulation, and molecular mechanics generalized born surface area (MM-GBSA). Following the retrieval of twenty hits, four compounds were selected for further evaluation based on a molecular docking approach. Three newly discovered compounds, including PubChem CID24601203, CID1893370, and CID16355541, with binding scores of −10.4, −10.1, and −9.7 kcal/mol, respectively, may serve as lead compounds for the treatment of pancreatic cancer associated with FAK1. The ADME (absorption, distribution, metabolism, and excretion) and toxicity analyses demonstrated that the compounds were effective and nontoxic. However, further wet laboratory investigations are required to evaluate the activity of the drugs against the cancer.

Insect meal has shown promise as a potentially sustainable source of nutrients for aquafeeds, offering an alternative to expensive and ecologically undesirable ingredients, in the context of population explosion and climate change. Despite this promising outlook, its effects on fish growth and immune responses remain to be thoroughly investigated. Our scientific goal was to experimentally test responses to replacements of the fish meal with a protein source derived from black soldier fly larvae meal (BSFLM). Possible impacts on growth, immunological response, and the expression of selected immune-system related genes were evaluated in Koi carp (Cyprinus carpio var. koi) using a biofloc culture system. Three hundred fish (20.0 ± 0.2 g) were allocated into five groups: a control group receiving a basal diet containing 0 g kg⁻¹ BSFLM and four experimental groups in which fish meal was replaced with 50, 100, 150, and 200 g kg⁻¹ BSFLM for eight weeks. After 4 weeks of feeding, there were no statistically significant differences in specific growth rate (SGR), feed conversion ratio (FCR), and survival rate between fish fed BSFLM-enriched diets at 50, 100, 150 g kg⁻¹ and a control (0 g kg⁻¹ BSFLM) diet. However, fish fed 200 g kg⁻¹ BSFLM showed significantly improved weight gain (WG) and SGR compared to the control after 4 weeks; this difference persisted through 8 weeks (p < 0.05). After eight weeks, there was a moderate to weak negative linear regression shown in FCR (r = 0.470) and SR (r = 0.384), respectively, with the BSFLM levels, but significant and highly correlated linear relationships were observed in WG (r = 0.917) and SGR (r = 0.912). Immunological response analysis showed slight changes in lysozyme and peroxidase levels by replacing fish meal with BSFLM, but these apparent differences were not significantly related to experimental diets. Interestingly, mRNA transcripts of immune-related genes (TNF-α, TGF-β, IL1, IL10, and hsp70) were upregulated in the groups receiving higher amounts of BSFLM, with statistically significant differences observed in certain comparisons. Our findings reveal that fish meal can be effectively replaced by BSFLM, and that this not only has a positive effect on immune-related gene expression in Koi carp, but also on growth rate, pointing to the future potential role of BSFLM as an alternative fish meal protein in aquafeed formulation.