Sonia Morya

Scope: This meta-analysis and review examine the conceptual and translational evolution of in silico methods in drug discovery, with emphasis on how chemical space, molecular similarity, cellular complexity, and localized singularities shape next-generation computational pharmacology. Building on Part 1, which defined the historical “what” and “when” of computational drug discovery, this Part 2 addresses the “how” and “why” by analyzing the principles that connect molecular descriptors, virtual screening, scaffold hopping, activity cliffs, and AI-driven lead prioritization. Methods: A systematic meta-analysis of 97 highly cited studies, selected from an initial pool of 300 top-cited publications, evaluates the ongoing paradigm shift from traditional computer-assisted drug discovery (CADD) toward advanced AI-driven workflows. Results: Thus, the current drug discovery practice enables the screening of ultra-large chemical libraries, mapping chemical diversity, generating hit maps, and prioritizing compounds through early ADMET assessment. The review shows that these methods can substantially accelerate early discovery and reduce experimental burden, but their impact remains mainly translational rather than automatically clinical. Limitations and Uncertainties: Major bottlenecks persist because model performance is constrained by chemical data quality, biological label uncertainty, missing or biased negative evidence, limited applicability-domain coverage, static representations of protein targets, incomplete treatment of solvent thermodynamics, and fragmented ADMET prediction. Conclusion: This work therefore argues that reliable AI-driven drug discovery requires more than faster prediction: it depends on fit-for-purpose datasets, explicit uncertainty handling, dynamic protein and solvent modeling, Systems ADMET, AI-PBPK integration, and closed-loop experimental validation. Overall, chemical space is presented not only as a repository of possible molecules, but as an operational framework for connecting molecular design, biological complexity, and clinically meaningful translation.

Growing consumer demand for healthy and sustainable food options has increased the consumption of plant-based milk alternatives (PBMAs) to unprecedented levels. While PBMAs offer nutritional and functional variety to consumers, their formulations differ in nutritional quality and nutrient bioavailability due to varying concentrations of antinutritional factors (ANFs). Classes of ANFs include phytic acid, tannins, oxalates, saponins, lectins, and protease inhibitors. Herein, we review the presence, mechanisms of action, nutritional importance, and processing-induced fate of major ANFs in plant-based milk matrices. Special consideration is given to differentiating between results reported for raw plant materials and those reported for laboratory-prepared and commercially available PBMAs, as extraction, soaking, germination, filtration, thermal processing, fermentation, enzymatic hydrolysis, and other processing treatments can significantly alter residual ANF concentrations and bioavailability. Where possible, reported evidence of ANF reduction is quantitatively consolidated by major processing approach. Comparison of methods also considers efficacy, nutritional and sensory implications, time requirements, scalability, cost, environmental impact, and concomitant loss of desirable nutrients and bioactive compounds. The determinants of the nutritional outcomes of residual ANFs are also discussed, including mineral fortification and supplementation, phytase activity, ANF–ANF interactions, protein–phenolic and mineral–phytate complexation, gastrointestinal digestion, and microbiota. Commercial PBMAs are reviewed separately from laboratory-prepared samples, as processing techniques and fortification practices can lead to marked compositional differences from their raw-material and laboratory counterparts. Lastly, emerging technologies aimed at minimizing ANFs, including selective enzymatic treatment, low-ANF crops, genome editing, omics-assisted breeding, precision fermentation, and sustainable food processing technologies, are highlighted. Overall, this review attempts to bridge ANF occurrence, processing alterations, residual bioavailability, nutritional implications, technological functionality, and environmental impact to aid in the design of nutritionally enhanced and environmentally sustainable PBMAs.

Banana flower ( Musa spp., Musaceae) is an underutilized agricultural by‐product rich in dietary fiber, phenolic compounds, and antioxidants. However, its rapid deterioration and enzymatic browning may necessitate the implementation of effective pretreatment strategies to facilitate the preservation of its nutritional and functional quality. The present investigation evaluated the potential influence of microwave blanching, citric acid immersion, and hot‐water blanching on the phytochemical profile, antioxidant activity, microstructural characteristics, and thermal properties of banana flower. Banana flowers were subjected to microwave blanching (720 W for 30, 35, and 40 s), citric acid immersion (1%, 3%, and 5%), and hot‐water blanching (100°C for 1, 3, or 5 min). Proximate composition, total phenolic content (TPC), total flavonoid content (TFC), antioxidant activity (DPPH, ABTS, and FRAP assays), scanning electron microscopy (SEM), X‐ray diffraction (XRD), and differential scanning calorimetry (DSC) analyses were performed. Data were analyzed using two‐way ANOVA, and significant differences among treatment means were evaluated using appropriate post hoc tests at p < 0.05. Fresh banana flower contained 71.15% moisture, 13.01% crude fiber, 5.58% protein, 4.45% fat, and 3.71% ash, which may indicate substantial nutritional potential. Among all treatments, microwave blanching for 40 s (MW40) exhibited the highest TPC (7.60 mg GAE/g) and TFC (4.90 mg QE/g), alongside elevated antioxidant capacities in DPPH, ABTS, and FRAP assays ( p < 0.05). SEM analysis revealed extensive pore formation and cell‐wall disruption, while XRD showed a reduction in crystallinity index to approximately 29.7%, which may suggest enhanced amorphization and improved extractability of bound phenolics. DSC analysis demonstrated that MW40 retained considerable thermal stability (Δ H = 180.27 J/g) compared with hot‐water‐blanched samples, thereby potentially indicating the preservation of molecular integrity despite structural modification. Optimized microwave blanching (720 W, 40 s) enhanced bioactive compound retention, antioxidant capacity, and extractability while preserving favorable thermal characteristics of banana flower. These findings support its potential as a pretreatment strategy for functional food ingredients; however, further optimization and storage stability studies are required to confirm adequate enzymatic stabilization and industrial applicability. Future studies should investigate storage stability, the bio‐accessibility of bioactive compounds, and industrial‐scale applications of microwave‐blanched banana flower.

Metabolic diseases, including type 2 diabetes mellitus (T2DM), obesity, metabolic dysfunction‐associated steatotic liver disease (MASLD) and metabolic syndrome, continue to increase worldwide, posing a substantial global public health burden. Growing evidence suggests that functional foods, medicinal plants, phytochemicals, bioactive compounds and specific nutrients may complement conventional therapeutic approaches by modulating metabolic pathways associated with these conditions. This systematic review synthesised evidence published between 2016 and 2026 from PubMed, Scopus, PubMed Central, Google Scholar, Wiley Online Library, Taylor & Francis Online, etc., following the PRISMA 2020 guidelines. Studies were selected using predefined inclusion and exclusion criteria and methodological quality was assessed using established risk‐of‐bias tools appropriate to study design. A total of 89 studies were included in the qualitative synthesis. Berberine demonstrated clinically relevant improvements in insulin sensitivity and glycaemic control in patients with T2DM, while choline supplementation showed promise in reducing hepatic steatosis and oxidative stress in MASLD. Functional foods such as oats and legumes contributed to improved lipid metabolism and glucose regulation through dietary fibre and β‐glucan, whereas phytochemicals including curcumin and eugenol exhibited anti‐inflammatory and antioxidant activities by modulating pathways such as AMP‐activated protein kinase (AMPK) and nuclear factor erythroid 2‐related factor 2 (NRF2). Although many studies reported favourable metabolic outcomes, considerable heterogeneity was observed across intervention types, study populations, dosages, formulations and outcome measures. Furthermore, limited bioavailability, variability in formulation and inconsistent dosing protocols remain major barriers to clinical translation. Overall, current evidence supports the potential of these natural interventions as complementary approaches alongside conventional therapies for metabolic disease management. However, larger, well‐designed randomised controlled trials with standardised interventions are required to establish long‐term efficacy, optimal dosing and clinical applicability.

Browntop millet ( Brachiaria ramosa ) is significantly underutilized small millet with substantial potential. This review summarizes findings on its nutritional composition, bioactive profile, prebiotic and antimicrobial properties, and food applications along with its relation to Sustainable Development Goals (SDGs 2, 3, 12, 13, and 15). Peer‐reviewed studies published between 2015 and 2025 were considered from Scopus, Web of Science, and Google Scholar. Browntop millet contains significant levels of protein (≈9–14 g/100 g), dietary fiber (≈8–12 g/100 g), and essential minerals (Ca, Fe, Mg, Zn), and contributes polyphenols, flavonoids, phytosterols, and lignans with reported antioxidant, anti‐inflammatory, and antimicrobial activities. Bioaccessibility and functional properties are enhanced through processing techniques such as fermentation, germination, and roasting. Emerging food applications include gluten‐free bakery products, probiotic beverages, functional snacks, and plant‐based meat substitutes. However, commercialization is constrained by limited human clinical trials, evidence of bioavailability and metabolomics, and supply chain and data gaps (predominantly in the described areas). Integration of browntop millet into a sustainable diet is feasible with supportive policies and well‐designed human clinical studies. Browntop millet is a climate resilient crop, with potential to add value to food systems and address nutrition security.

Beer, one of thend most widely enjoyed beverages globally, is witnessing a growing popularity in the form of functional brews. Nevertheless, there is a constraint on conducting a study on the impact of incorporating functional adjuncts at different stages of the production process, and how this affects the physical, chemical, and sensory properties. The current study examines the ingredients employed and their degree of incorporation to produce a functional beer with bioactive compounds, improved antioxidant activity, and increased flavour. Beer has been a trend with the infusion of fruit in the form of pieces or extracts. In addition, these ingredients were effectively incorporated into a number of processes, including wort boiling, fermentation, maturation, and packaging, to improve consumer perception and highlight the related benefits of health, including the prevention of heart disease and stroke, as well as the improvement of bone density. This review identifies the use of various fruits to enhance the bioactive components in the beer and impart flavour in addition to providing aroma and taste in various forms.