Physicochemical Profiling Research Articles

Integration of bioflocculation with anaerobic digestion guided by physicochemical profiling enhances valorization potential of domestic wastewater.

Domestic wastewater is a dilute, variable, and complex carbon source for bioprocessing. Despite various treatment technologies, tailored bioprocessing and profiling studies are needed to fully explore its potential. Efficient integration of bioflocculation with anaerobic digestion (AD) is evaluated as a potential platform for small molecules and biogas recovery. Bioflocculation of low strength domestic wastewater (COD ∼ 0.1 g/L) using a bioflocculant resulted in clear water and flocculated sludge, having 30-90-fold increase in Chemical Oxygen Demand (COD). Alkali pretreatment of flocculated sludge (COD ∼ 10 g/L) significantly enhanced biogas production, resulting in a methane yield of 49 %. 1H NMR and GC-MS based profiling demonstrated the desirable impact of bioflocculation and alkali treatment on small molecule abundance. This study establishes an integrated approach that combines bioflocculation, alkali pretreatment, and AD, guided by small molecule profiling, as an effective process for valorizing domestic wastewater into biogas and recoverable organic molecules.

Design and development of a poly- herbal spray formulation and its physicochemical and biological profiling: from classic to modern drug delivery system

Design and development of a poly- herbal spray formulation and its physicochemical and biological profiling: from classic to modern drug delivery system

Characterization of Heavy Metal and Physico-chemical Profiling of Sewage Water Soil in Jaipur District, Rajasthan, India

Jaipur is the capital state of Rajasthan. During the year 2021, District Jaipur of 3 blocks (Chomu, Sanganer, and Shahpura) in 9 villages [Keshav Nagar (V1), Morija (V2), Nindola (V3), Goner (V4), Shrikishanpura (V5), Durgapura (V6), Shivpuri (V7), Manoharpur (V8), Nwalpura (V9)] were selected for estimation of physico-chemical properties and Heavy metal contamination in severage channels. A total of 9 samples were collected from 9 villages sewerage channels. This study aimed to analyze the physico-chemical properties of agricultural soil and irrigation water in three blocks of Jaipur, Rajasthan. The findings revealed significant variations in the physico-chemical properties of the agricultural soil and water in Chomu, Sanganer, and Shahpura. Standard methods were employed to assess the physico-chemical characteristics of soil samples contaminated with sewerage effluents in these regions, which exhibited considerable diversity. The pH levels of the soil samples were predominantly slightly acidic and alkaline ranging from 6.22 to 7.31. Electrical conductivity values varied between 0.41 to 0.62 mmhos/cm. The percentages of organic matter and organic carbon in the soil samples ranged from 0.17% to 0.25% and 0.29% to 0.43%, respectively. Additionally, the analysis included heavy metals such as zinc (Zn), manganese (Mn), iron (Fe), and copper (Cu). The soil samples were found to contain elevated levels of heavy metals, surpassing the permissible limits. The discharge of sewerage effluent into the environment, primarily originating from the textile industry, house, etc. constitutes are major source of pollution that can adversely impact the local flora and fauna. Therefore, it is imperative to implement effluent treatment measures before their release into the environment.

Unveiling the Purity: The Physico-Chemical and Fatty Acid Profiling of Unbranded Ghee for Quality Assurance

Unveiling the Purity: The Physico-Chemical and Fatty Acid Profiling of Unbranded Ghee for Quality Assurance

Prevalence of nano-sized coal mine dust in North and Central Appalachian coal mines – Insights from SEM-EDS imaging

The increasing prevalence of coal mine dust-related lung diseases in coal miners calls for urgent and meticulous scrutiny of airborne respirable coal mine dust (RCMD), specifically focusing on particles at the nano-level. This necessity is driven by expanding research, including the insights revealed in this paper, that establish the presence and significantly increased toxicity of nano-sized coal dust particles in contrast to their larger counterparts. This study presents an incontrovertible visual proof of these tiny particulates in samples collected from underground mines, utilizing advanced techniques such as scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS). The intricate elemental composition of nano-sized coal dust identified through EDS analysis reveals the presence of elements such as silica and iron, which are known to contribute to lung pathologies when inhaled over prolonged periods. The outcomes of the statistical analyses reveal significant relationships between particle size and elemental composition, highlighting that smaller particles tend to have higher carbon content, while larger particles exhibit increased concentrations of elements like silica and aluminum. These analyses underscore the complex interactions within nano-sized coal dust, providing critical insights into their behavior, transport, and health impacts. The nano-sized coal dust could invade the alveoli, carrying these toxic elements from where they are impossible to exhale. The revelation of nano-sized coal dust's existence and the associated health hazards necessitate their incorporation into the regulatory framework governing the coal mining industry. This study lays the groundwork for heightened protective measures for miners, urging the invention of state-of-the-art sampling instruments, comprehensive physicochemical profiling of RCMD nanoparticles, and the pursuit of groundbreaking remedies to neutralize their toxic impact. These findings advocate for a paradigm shift in how the coal mining industry views and handles particulate matter, proposing a re-evaluation of occupational health standards and a call to action for protecting coal miners worldwide.

Probing Dual Covalent Irreversible Inhibition of EGFR/FGFR4 by Electrophilic-Based Natural Compounds to Overcome Resistance and Enhance Combination Therapeutic Potentials and Management of Hepatocellular Carcinoma (HCC).

Hepatocellular carcinoma (HCC) is one of the most prevalent cancer types in the world and accounts for the majority of cases of primary liver cancer. A crucial part of the carcinogenesis of HCC involves aberrant stimulation of the FGF19-FGFR4 signaling pathway. Therefore, FGFR4 inhibition has become a strategic therapeutic approach for the treatment of HCC. However, the clinical treatment procedure is significantly hampered by the prevalence of kinase inhibitors resistance. It was recently established that the activation of EGFR signaling was found to be one of the primary mechanisms mediating the acquired resistance to FGFR4 inhibitors, moreover, sensitivity to FGFR4 inhibitors was effectively restored by inhibiting EGFR. These results provide compelling evidence that dual inhibition of EGFR and FGFR4 could represent a viable therapeutic approach to overcome resistance, hence enhanced management of HCC. To this end, we proposed a dual irreversible inhibition strategy through covalent binding by naturally occurring electrophilic warhead-bearing compounds (curcumin, deoxyelephantopin, eupalmerin acetate, syringolin A and andrographolide) to covalently target both EGFR and FGFR4 through cysteine residues, Cys797 and Cys552, respectively. Covalent docking and covalent molecular dynamics (MM/MDcov) simulations combined with thermodynamic binding free energy calculations were performed, and the results were compared against known potent and selective covalent EGFR and FGFR4 inhibitors with available X-ray crystal structures, Afatinib and BLU9931, respectively. Curcumin, deoxyelephantopin, eupalmerin acetate, syringolin A, and andrographolide showed relative binding free energies of -22.85, -17.14, -12.98, -21.81, and - 19.00kcal/mol against EGFR and - 41.06, -29.45, -24.76, -40.11, and - 37.55kcal/mol against FGFR4, respectively. The mechanisms of binding were emphasized by hydrogen bonding and binding forces analysis as well as active site physicochemical profiling. The findings of this study identified that curcumin, syringolin A and andrographolide-but not eupalmerin acetate or deoxyelephantopin -could be viable dual EGFR and FGFR4 covalent irreversible inhibitors and could be implemented in HCC combination therapy protocols alone or in conjunction with other chemotherapeutic agents. Investigations of this study conclusively indicate dual blockade of EGFR and FGFR4 may be a promising future therapeutic strategy for enhanced management of HCC.

Toward the Establishment of a Harmonized Physicochemical Profiling Platform for Therapeutic Oligonucleotides: A Case Study for Aptamers Where the Higher-Order Structure Influences Physical Properties.

Oligonucleotides are short nucleic acids that serve as one of the most promising classes of drug modality. However, attempts to establish a physicochemical evaluation platform of oligonucleotides for acquiring a comprehensive view of their properties have been limited. As the chemical stability and the efficacy as well as the solution properties at a high concentration should be related to their higher-order structure and intra-/intermolecular interactions, their detailed understanding enables effective formulation development. Here, the higher-order structure and the thermodynamic stability of the thrombin-binding aptamer (TBA) and four modified TBAs, which have similar sequences but were expected to have different higher-order structures, were evaluated using ultraviolet spectroscopy (UV), circular dichroism (CD), differential scanning calorimetry (DSC), and nuclear magnetic resonance (NMR). Then, the relationship between the higher-order structure and the solution properties including solubility, viscosity, and stability was investigated. The impact of the higher-order structure on the antithrombin activity was also confirmed. The higher-order structure and intra-/intermolecular interactions of the oligonucleotides were affected by types of buffers because of different potassium concentrations, which are crucial for the formation of the G-quadruplex structure. Consequently, solution properties, such as solubility and viscosity, chemical stability, and antithrombin activity, were also influenced. Each instrumental analysis had a complemental role in investigating the higher-order structure of TBA and modified TBAs. The utility of each physicochemical characterization method during the preclinical developmental stages is also discussed.

Safety profiling of technical lignins originating from various bioresources and conversion processes

In this work, a set of eight technical lignin samples from various botanical origins and production processes were characterized for their chemical composition, higher heating value, size distribution, dust explosion sensitivity and severity, thermal hazard characteristics and biodegradability, in further support of their sustainable use. More specifically, safety-focused parameters have been assessed in terms of consistency with relating physico-chemical properties determined for the whole set of technical lignins. The results emphasized the heterogeneity and variability of technical lignins and the subsequent need for a comprehensive characterization of new lignin feedstocks arising from novel biorefineries. Indeed, significant differences were revealed between the samples in terms of hazards sensitivity. This first comparative physico-chemical safety profiling of technical lignins could be useful for the hazard analysis and the safe design of the facilities associated with large scale valorisation of biomass residues such as lignins, targeting “zero waste” sustainable conversion of bioresources.

Ecological Significance of Dynamism of Physiologic Variance on Properties of Palm Oil Mill Effluents

Properties a given waste is essential for rationale comprehension of plausible way(s) for its remediation. In the present study, POME from oil milling centre at Anambra state showed high heterotrophic activity of microorganisms. Total viable counts of the organisms isolated from the waste water were 5.4 x 103 CFU/ml and 4.4 x 103 CFU/ml at day 0 and day 7 of the incubation respectively. These observations showed a significant variation from the control experiment at these recorded days of incubations which shows total viable cell counts (TVC) of 4.6 x 103 and 2.9 x 104 CFU/ml respectively. Total coliform counts (TCC) of the organisms isolated from the dairy waste water were 1.3 x 103 and 1.8 x 103 CFU/ml for the day 0 and day 7 incubation periods respectively while the TCC from the control experiment were: 8.0 x 102 and 3.2 x 102 CFU/ml for day 0 and day 7 incubation periods respectively. POME sample from Awka, Anambra state was subjected to various physicochemical profiling and was further optimized at different conditions to exert various variability. Biochemical oxygen demand (BOD5) is one of the important physical parameter widely used in assessment of quality of aqueous surroundings. Physicochemical properties of waste water from the milling centre showed the following: pH (5.0), temperature (41oC), conductivity (610); water dissolved minerals such as Cl-, K+, PO3, Mg2+, Ca2+ were all determined. Initial dissolved oxygen concentration (mg/l) of the waste water was determined using a probe connected to a meter with initial value of 39.4 mg/l. Biochemical oxygen demand (BOD5) was determined after five incubation days at room temperature in separate bottles optimized at varying pH of 4.0-9.0 in a range of 1.0 units. BOD5 decreases with increased pH values in all the tested samples incubated for 5 days. pH 5.0 gave a significant reduction of the oxygen exertion (1400 mg/ml) while pH 4.0, 6.0, 7.0 showed an oxygen exertion (BOD5) of 1978, 2778, and 2965 mg/ml respectively. Samples incubated at 8.0 and 9.0 showed oxygen exertion of 2945 and 2899 mg/ml respectively. Other contents of the dairy waste water such as total organic carbon (TOC), total organic matter contents (TOM) were all determined respectively. Samples was also collected from mapped area 0.5 km away from the waste water reservoir and used as the reference standard. Proceeding results from the present research study showed the compromised statues of our aquatic environment and also in a wider look gave a great insight of effective modalities in water treatment; as increasing population of myriads of processing industries in our country today pose great challenge to the competence of our aquatic body.

A Review of Recent Progresses on Olive Oil Chemical Profiling, Extraction Technology, Shelf-life, and Quality Control.

Olive oil (OO) is widely recognized as a main component in the Mediterranean diet owing to its unique chemical composition and associated health-promoting properties. This review aimed at providing readers with recent results on OO physicochemical profiling, extraction technology, and quality parameters specified by regulations to ensure authentic products for consumers. Recent research progress on OO adulteration were outlined through a bibliometric analysis mapping using Vosviewer software. As revealed by bibliometric analysis, richness in terms of fatty acids, pigments, polar phenolic compounds, tocopherols, squalene, sterols, and triterpenic compounds justify OO health-promoting properties and increasing demand on its global consumption. OO storage is a critical post-processing operation that must be optimized to avoid oxidation. Owing to its great commercial value on markets, OO is a target to adulteration with other vegetable oils. In this context, different chemometric tools were developed to deal with this problem. To conclude, increasing demand and consumption of OO on the global market is justified by its unique composition. Challenges such as oxidation and adulteration stand out as the main issues affecting the OO market.

A comparative study of the physicochemical, microbial, and metabolic profiling of kimchi during long-term fermentation under varying salinity conditions

In fermented foods, including kimchi, salinity is a crucial factor that influences preservation and quality. We aimed to investigate the physicochemical characteristics, microbiota, and metabolites of kimchi fermented at varying salinities over 200 days. Kimchi cabbages were soaked in 3%, 10%, and 20% (w/v) saline solutions for 10 h to prepare low-, middle-, and high-salinity kimchi, respectively. Although the salinity level of kimchi had a significant impact on its appearance, microbial community, and metabolite content in the early stages (until the 5th day), these differences diminished as fermentation progressed. The dominant lactic acid bacteria genera varied based on salinity, with Lactobacillus and Weissella proliferating in high-salinity kimchi, whereas Leuconostoc dominated regardless of salinity. During long-term fermentation, salinity influenced the levels of certain metabolites, including lactic acid, 4-aminobutyric acid, and putrescine. This study provides insights into the role of salt and the effects of salinity on kimchi quality during long-term fermentation.

Pharmacognostic evaluation of Sida cuneifolia apical leaves: Morphological, anatomical, physicochemical, and phytochemical profiling for medicinal potential

Pharmacognostic evaluation of Sida cuneifolia apical leaves: Morphological, anatomical, physicochemical, and phytochemical profiling for medicinal potential

Phytochemical and physicochemical profiling of Pimenta dioica (L.) extracts using diverse solvents and drying methods: A comprehensive scientific investigation

Pimenta dioica (L.), commonly known as allspice, is a versatile plant with various culinary and medicinal applications. In this research study, we conducted phytochemical, physicochemical, and TLC analyses to explore the chemical composition and characteristics of P. dioica leaves dried using different techniques. The phytochemical screening revealed the presence of alkaloids, carbohydrates, flavonoids, phenols, proteins, saponins, tannins, and terpenoids in the extracts. Notably, the aqueous extract exhibited the highest diversity of phytochemical compounds. The physicochemical analysis provided valuable information regarding moisture content, ash values, extractive yields, and pH characteristics of the dried leaves. Furthermore, TLC profiling facilitated the identification of chemical constituents and their migration patterns in the extracts. The results demonstrated variations in the composition of phytochemicals and the presence of specific compounds based on the drying method and solvent used. This research contributes to the understanding of the P. dioica chemical profile and provides insights for potential applications in the fields of medicine, food, and natural products.

Design, synthesis and antitubercular assessment of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives

A library of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives (7a-q) and (8a-j) were synthesized and evaluated for their in-vitro antitubercular activity against Mycobacterium tuberculosis H37Rv. The two compounds 7h and 8h have displayed excellent antitubercular activity with MIC values of 3.12 and 1.56 µg/mL respectively (MIC values of standard drugs; Ciprofloxacin 1.56 μg/mL & Ethambutol 3.12 μg/mL). Whereas, the four compounds 7i, 7n, 7p and 8i displayed noticeable antitubercular activity with a MIC value of 6.25 µg/mL. The active compounds of the series were further studied for their cytotoxicity against RAW264.7 cell line using MTT assay. Furthermore, to study the probable mechanism of antitubercular action, physicochemical property profiling, DFT calculation and molecular docking study were executed on mycobacterial cell wall target Decaprenylphosphoryl-β-d-ribose 2′-epimerase 1 (DprE1). Among all the compounds, 7h (-10 kcal/mol) and 8h (-10.1 kcal/mol) exerted the highest negative binding affinity against the targeted DprE1 (PDB: 4NCR) protein.

Characterization and profiling of mustard honey derived from three subspecies of Apis cerana F. in Bangladesh

The Asian honey bee, Apis cerana, has received considerable attention as a quality honey producing bee species among the beekeepers and consumers all over the world As a natural health product, the nutritional profiling of honey from different botanical sources have well understood, however, the physico-chemical properties of honey can also be mediated from its entomological sources. Recent phylogeny of A. cerana in Bangladesh revealed the occurrences of three subspecies, however, the physico-chemical profiling of the honey corresponding to A. cerana subspecies were lacking. This research aims to analyze the physicochemical and biochemical properties of honey derived from the identified A. cerana subspecies for profiling for using as an authentical tool against honey adulteration. Honeybee samples were collected from seven localities in Bangladesh based on nectarine sources. Genetic diversity was estimated using the mtDNA sequences of Cytochrome Oxidase Subunit-1 (COI 1) gene of A. cerana with accession number (MZ558037-MZ558043). The physicochemical properties, namely moisture, pH, color, free acidity, formaldehyde, hydroxymethylfurfural (HMF), electrical conductivity (EC), and optical density (OD), were analyzed for profiling and determining correlations among the identified honeybee subspecies. Phylogenetic analysis of A. cerana revealed three subspecies namely A. cerana indica, A. cerana japonica, and A. cerana cerana. Among physicochemical properties of honey color absorbance showed strong positive correlation with OD, EC, pH that denoted increase in OD, EC, pH also increases the color. free acidity among the honey produced by three different subspecies. However, formaldehyde and free acidity are positively correlate with each other. The findings can be used to discriminate honey in accordance to their entomological origin.

Mushroom husbandry: A tool for pollution control and waste management with job opportunities and revenue for rural communities and farm settlements

Most rural communities in Africa openly dispose untreated wastes in water and on land, resulting in environmental pollution and the spread of deadly diseases in human (e.g., cholera, typhoid), plants (e.g., wilt, gall/wart, rot), and animals (e.g., skin/gut infections). Therefore, conversion of untreated wastes to substrate for mushroom cultivation was the focus of this research. Wild edible mushrooms (chemical-free) and wastes were collected, sorted, profiled and analyzed using standard laboratory techniques. Physicochemical profiling of the wastes showed the presence of lignin (<30%), cellulose (<60%), and hemicellulose (<58%) that are mildly impervious, non-biodegradable substances which can mostly be degraded by mushrooms. The results showed that mushroom spawn-production period was reduced by 11, 15, 16 and 16% on rice straw for Sample 1 (23¼ days), Sample 2 (21¼ days), Sample 3 (20¼ days) and Sample 6 (221/10 days), respectively; 10 and 7% on sawdust for Sample 4 (23½ days) and Sample 5 (203/5 days), respectively. Developmental periods were also reduced by 9, 12, 14, 3, and 9% when grown on G. sepium (i.e., 26½, 25½, 24¾, 25¾ and 291/10 days for Samples 1, 2, 3, 5 and 6, respectively), and 9% on M. indica (i.e., 26½ days for Samples 4). The yield was increased by 7% on Cedrus odorata (Samples 1 and 2), 11% on G. sepium (Samples 3), and 7% on M. indica (Samples 4 and 5). The outcome of the research showed that more money and job opportunity can be created from waste re-use rather than waste disposal.

Milk kefir alters fecal microbiota impacting gut and brain health in mice.

Kefir is a fermented beverage made of a symbiotic microbial community that stands out for health benefits. Although its microbial profile is still little explored, its effects on modulation of gut microbiota and production of short-chain fatty acids (SCFAs) seems to act by improving brain health. This work aimed to analyze the microbiota profile of milk kefir and its effect on metabolism, oxidative stress, and in the microbiota-gut-brain axis in a murine model. The experimental design was carried out using C57BL-6 mice (n = 20) subdivided into groups that received 0.1mL water or 0.1mL (10% w/v) kefir. The kefir proceeded to maturation for 48h, and then it was orally administered, via gavage, to the animals for 4weeks. Physicochemical, microbiological, antioxidant analyzes, and microbial profiling of milk kefir beverage were performed as well as growth parameters, food intake, serum markers, oxidative stress, antioxidant enzymes, SCFAs, and metabarcoding were analyzed in the mice. Milk kefir had 76.64 ± 0.42% of free radical scavenging and the microbiota composed primarily by the genus Comamonas. Moreover, kefir increased catalase and superoxide dismutase (colon), and SCFAs in feces (butyrate), and in the brain (butyrate and propionate). Kefir reduced triglycerides, uric acid, and affected the microbiome of animals increasing fecal butyrate-producing bacteria (Lachnospiraceae and Lachnoclostridium). Our results on the brain and fecal SCFAs and the antioxidant effect found were associated with the change in the gut microbiota caused by kefir, which indicates that kefir positively influences the gut-microbiota-brain axis and contributes to the preservation of gut and brain health. KEY POINTS: • Milk kefir modulates fecal microbiota and SCFA production in brain and colon. • Kefir treatment increases the abundance of SCFA-producing bacteria. • Milk kefir increases antioxidant enzymes and influences the metabolism of mice.

English

Camel milk has numerous nutraceutical and therapeutical properties due to camel s desert habitat and grazing habits on wild vegetation. However limited literature was available about the milk composition of camel breeds of south Punjab in Pakistan. The current study aims to depict variations in nutritional aspects of milk among camel breeds of South Punjab Pakistan. The various parameters of milk i.e. physicochemical analysis fatty acids composition protein contents amino acid profiling and mineral concentrations were evaluated and characterized to provide fundamental knowledge to researchers interested in working in its medicinal role. Minerals i.e. Na K Zn and Pb in camel milk were found in considerable concentrations such as 405.94?0.02 204.16?0.10 2.45? 0.02 and 0.25?0.02 ppm accordingly. During physicochemical analysis pH and protein were present in higher amounts. Casein of camel breeds contains higher amounts of amino acids i.e. Leucine (0.25?0.039 %) Lysine (0.12?0.019 %) Aspartic acid (0.18?0.017 %) and Glutamic acid (0.56?0.087 %). Fatty acids were present in significant concentrations in all camel breeds i.e. Butyric acid (0.760?0.012 g/100g) Lauric acid (0.770?0.120 g/100g) Myristic acid (12.420?1.163 g/100g) and Linoleic acid (2.390?0.112 g/100g). Camel milk is less prone to allergies and can be used in dairy-based food products infant milk formulas and medicinal industries.

Physicochemical Profiling of Macrophage Heterogeneity Using Deep Learning Integrated Nanosensor Cytometry.

Label-free single-cell analytics have been developed for understanding the collective immune response mechanism of immune cells. However, it remains difficult to analyze the physicochemical properties of a single cell in high spatiotemporal resolution for an immune cell having dynamic morphological changes and significant molecular heterogeneities. It is deemed due to the absence of a sensitive molecular sensing construct and single-cell imaging analytic program. In this study, we developed a deep learning integrated nanosensor chemical cytometry (DI-NCC) platform, which combines a fluorescent nanosensor array in microfluidics and a deep learning model for cell feature analysis. The DI-NCC platform possesses the capability to collect rich, multivariate data sets for each individual immune cell (e.g., macrophage) within the population. We obtained LPS+ (n = 25) and LPS- (n = 61) near-infrared images and analyzed 250 cells/mm2 in 1 μm spatial resolution and 0 to 1.0 confidence level even with overlapped or adhered cell configurations. This enables automatic quantification of the activation and nonactivation levels of a single macrophage upon instantaneous immune stimulations. Furthermore, we support the activation level quantified by deep learning with heterogeneities analysis of both biophysical (cell size) and biochemical (nitric oxide efflux) properties. The DI-NCC platform can be promising for activation profiling of dynamic heterogeneity variations of cell populations.

Docking and Molecular Dynamics Identify Leads against 5 Alpha Reductase 2 for Benign Prostate Hyperplasia Treatment

Steroid 5 alpha-reductase 2 (5αR-2) is a membrane-embedded protein that together with other isoforms plays a key role in the metabolism of steroids. This enzyme catalyzes the reduction of testosterone to the more potent ligand, dihydrotestosterone (DHT) in the prostate. Androgens, testosterone, and DHT play important roles in prostate growth, development, and function. At the same time, both testosterone and DHT have been implicated in the pathogenesis of benign prostate hyperplasia (BPH). Inhibition of the DHT formation, therefore, provides a therapeutic strategy that offers the possibility of preventing, delaying, or treating BPH. Currently, two steroidal drugs that inhibit 5αR-2, dutasteride and finasteride, have been approved for clinical use. These two come at a high cost and also portray undesirable sexual side effects which necessitate the need to find new chemotherapeutic alternatives for the disease. Based on the aforementioned, finasteride and dutasteride were subjected to scaffold hopping, fragment-based de novo design, molecular docking, and molecular dynamics simulations employing databases like ChEMBL, DrugBank, PubChem, ChemSpider, and Zinc15 in the identification of potential hits targeting 5αR-2. Altogether, ten novel compounds targeting 5αR-2 were identified with binding energies lower or comparable to finasteride and dutasteride, the main inhibitors for this target. Molecular docking and molecular dynamics simulations studies identify amino acid residues Glu57, Phe219, Phe223, and Leu224 to be critical for ligand binding and complex stability. The physicochemical and pharmacological profiling suggests the potential of the hit compounds to be drug-like and orally active. Similarly, the quality parameter assessments revealed the hits possess LELP greater than 3 implying their promise as lead-like molecules. The compounds A5, A9, and A10 were, respectively, predicted to treat prostate disorders with Pa (0.188, 0.361, and 0.270) and Pi (0.176, 0.050, and 0.093), while A8 and A9 were found to be associated with BPH treatment with Pa (0.09 and 0.127) and Pi (0.077 and 0.033), respectively. Structural similarity searches via DrugBank identified the drugs faropenem, acemetacin, estradiol valerate, and yohimbine to be useful for BPH treatment suggesting the de novo designed ligands as potential chemotherapeutic agents for treating this disease.