<![CDATA[Current Topics in Chemistry (Volume 6 - Issue 1)]]> https://www.benthamscience.com/journal/226 RSS Feed for Journals | BenthamScience EurekaSelect (+https://www.benthamscience.com) 2026-06-07 <![CDATA[Current Topics in Chemistry (Volume 6 - Issue 1)]]> https://www.benthamscience.com/journal/226 <![CDATA[Application of AlphaFold3: Innovative Protein Structure Prediction Tool in Research and Education]]>https://www.benthamscience.com/article/1532612026-06-07 <![CDATA[Comprehensive Assessment of Analytical Strategies for Gabapentin in Pharmaceuticals and Biological Matrices: Emphasis on Sustainable Approaches]]>https://www.benthamscience.com/article/1520542026-06-07 GBP is used to treat pain, particularly neuropathic pain, but it also serves as an anticonvulsant. GBP, like other GABA analogues, cannot interact directly with GABA receptors; instead, it acts by influencing neurotransmitter release and altering the activity of GABA (gammaaminobutyric acid). Modern analytical methods can now identify and measure GBP in pharmaceutical formulations as well as biological substances like blood, urine, saliva, and hair. Several approaches have been developed to ensure accuracy in pharmacological and toxicological studies, including capillary electrophoresis, nuclear magnetic resonance, UV-visible spectroscopy, high-performance thin-layer chromatography, high-performance liquid chromatography, gas chromatography, gas chromatography-mass spectrometry, and electrochemical sensors. They overcome quantitative problems, such as the GBP lack of chromophore, by employing procedures such as derivatization and chromatography. The review also emphasizes the validation of these procedures to ensure specificity, linearity, and precision while adhering to international high-quality requirements. According to the analysis, future developments could concentrate on eco-friendly methods to minimize the environmental effects of pharmaceutical analysis, providing both analytical reliability and long-term viability.

]]> <![CDATA[Rational Design of Indole Analogs against Nosocomial Infections Using Integrated 3D QSAR, ADMET, and Docking Approaches]]>https://www.benthamscience.com/article/1520692026-06-07 Introduction: In India, more than 1.4 million people annually succumb to nosocomial infections, primarily in hospitals, largely due to the prevalence of multidrug-resistant bacteria, which pose significant treatment challenges. The aim of the present study was to design new chemical entities (NCEs) against Staphylococcus aureus nosocomial infections using in silico approaches, including 3D-QSAR, pharmacophore modeling, virtual screening, ADMET prediction, and molecular docking.

Methods: A dataset of 24 Indole derivatives was obtained from the literature, and 3D-QSAR was performed to investigate the relationship between the molecular structures of the target compounds and their antibacterial activity. Subsequently, NCEs were designed through virtual screening and molecular modeling studies, including ADMET and docking in the crystal structure of DNA gyrase, to prove the hypothesis.

Results: The 3D-QSAR model successfully explained the structural requirements for activity, with DHRRR_1 emerging as the most predictive hypothesis. Virtual screening led to the generation of a focused NCE library, which was refined based on ADMET properties and druglikeness criteria. Molecular docking revealed that the majority of NCEs displayed a strong binding affinity and favorable interactions within the DNA gyrase active site, supporting their potential as antibacterial candidates.

Discussion: The integration of 3D-QSAR, pharmacophore modeling, and molecular docking provided valuable insights into the design of novel indole-based scaffolds with activity against S. aureus. In silico ADMET screening ensured identification of compounds with acceptable pharmacokinetic profiles. These findings highlight the promise of structure-guided approaches in overcoming bacterial resistance mechanisms.

Conclusion: These results provided meaningful design guidance for the development of novel antibacterial compounds in the research for nosocomial infections.

]]> <![CDATA[Qualitative and TLC-Based Phytochemical Investigation of the Ethanolic Root Extract of <i>Tabernaemontana divaricate</i>]]>https://www.benthamscience.com/article/1533312026-06-07 Introduction: The present study aimed to investigate the phytochemical constituents of the ethanolic root extract of Tabernaemontana divaricata through qualitative screening and thin-layer chromatography (TLC) analysis.

Materials and Methods: The root samples were subjected to maceration using ethanol, and the resulting extract was evaluated for the presence of secondary metabolites using standard qualitative tests. Preliminary TLC analysis was performed to determine the chemical profile of the extract, and the retention factor (Rf) values were recorded.

Results: The qualitative screening revealed the prominent presence of alkaloids, tannins, and flavonoids in the ethanolic extract. TLC analysis confirmed the presence of distinct phytochemical bands, and the calculated Rf values indicated the separation and identification of bioactive components.

Discussion: Natural products are bioactive chemical compounds derived from living organisms such as plants, fungi, animals, or microorganisms. These compounds are a rich source of pharmacologically active agents and have been extensively used in medicinal, nutritional, and industrial applications. Compared to synthetic compounds, which are chemically synthesized and structurally simpler, natural products often exhibit a broader spectrum of biological activity.

Conclusion: The ethanolic root extract of T. divaricata demonstrated the presence of important phytoconstituents, highlighting its potential as a source of pharmacologically relevant natural products. Further isolation and characterization of these compounds are warranted.

]]> <![CDATA[Phytochemical Profiling of <i>Avicennia officinalis</i> Using GC-MS: Identification of Bioactive Compounds with Therapeutic Potential]]>https://www.benthamscience.com/article/1534202026-06-07 Introduction: Avicennia officinalis, commonly known as white mangrove, is native to coastal regions of India and has been traditionally used in indigenous medicine to treat ailments, such as rheumatism, asthma, and snakebites. Its rich reservoir of bioactive compounds has attracted increasing scientific interest for potential pharmacological applications.

The present study aimed to evaluate the antioxidant activity and characterize the phytochemical constituents responsible for this effect in a leaf extract of Avicennia officinalis.

Methods: Methanolic extracts of Avicennia officinalis leaves were prepared and subjected to GC-MS analysis. The chromatographic profile was analyzed to identify the phytochemical constituents based on retention time and mass spectral data.

Results: GC-MS analysis revealed several bioactive compounds. The major components identified included Neophytadiene (1.26%) and Lupeol (1.79%). Neophytadiene demonstrated antifertility, anxiolytic, and anticonvulsant activities, while Lupeol exhibited broad pharmacological effects, including antimicrobial, anti-inflammatory, and antidiabetic properties.

Discussion: The findings provide a strong scientific basis for the traditional uses of A. officinalis. The identified compounds, particularly Lupeol, align with its traditional application against tumors. The presence of various bioactive compounds supports the plant's ethnopharmacological relevance.

Conclusion: This study confirms that Avicennia officinalis is a source of bioactive phenolic compounds with demonstrable antioxidant properties. The results validate its ethnopharmacological relevance and highlight its potential for future research into natural antioxidants, pending further compound isolation and in vivo studies.

]]> <![CDATA[Development and Validation of Analytical Methods by RP-HPLC for Estimation of Vitamin D<sub>3</sub> and Biotin in Calpond Gold Gel Suspension and its Stability at Accelerated Conditions]]>https://www.benthamscience.com/article/1534912026-06-07 Introduction: In the current research, simple and isocratic analytical methods were developed and validated by ICH Q2 (R1) guidelines for the accurate quantitative measurement of Vitamin D3 and Biotin in Calpond Gold Gel suspension.

Methods: The analytical methods were developed using RP-HPLC with the best chromatographic conditions. These methods were validated for system suitability, specificity, linearity, LOD, LOQ, accuracy, precision, and robustness. Moreover, an accelerated stability study was carried out for Vitamin D3 and Biotin to estimate the rate of degradation at accelerated conditions (Temp. 40°C ± 2°C and RH 75% ± 5% for 6 Months).

Results: Methods showed good suitability (tailing factor ˂ 2%, Theoretical plates ˃ 2000), robustness and specificity without any significant interference, exhibited good linearity (R2 ˃ 0.990) over concentration ranges (3200 – 9600) IU for Vitamin D3 and (12.5 – 37.5) μg/ml for Biotin, precision (RSD ˂ 2%), recovery rates (˃ 99%), and LOD, LOQ were found to be 608.79 IU, 1844.82 IU and 1.72 μg/ml, 5.22 μg/ml for Vitamin D3 and Biotin. Additionally, the % Assay complied with the in-house acceptance criteria (90%) of label claim from 0-6 months.

Discussion: The developed methods were found in accordance with ICH Q2 (R1) guidelines. The validation parameters remained within the acceptable limits, indicating that the methods are reliable for the quantitative determination of Vitamin D3 and Biotin in Calpond Gold Gel suspension. Moreover, Vitamin D3 and Biotin were found to be stable during the accelerated stability study.

Conclusion: The simple and isocratic RP-HPLC methods were successfully developed and validated according to the current ICH guidelines. The developed methods might be useful for the estimation of vitamin D3 and Biotin in feed supplements, veterinary, and pharmaceutical formulations.

]]> <![CDATA[Effect of Extraction Methods on Secondary Metabolites of <i>Premna serratifolia</i> Root by Chromatographic and Phytochemical Methods and Network Pharmacology Evaluation]]>https://www.benthamscience.com/article/1520482026-06-07 Introduction: Methods for abstracting the medicinally active compounds from plant materials need to be optimized for their judicious utilization by scientific approaches. The present work aimed to study the effect of various extraction solvents on active phytoconstituents of Premna serratifolia root, which comes under the Dashamula group in traditional Indian medicine, and its network pharmacology evaluation.

Materials and Methods: Various quantitative estimations and high-performance thin-layer chromatography evaluations were carried out in different extracts. Chromatographic quantification of active compounds was carried out. Network pharmacology tools were employed to analyze biological processes and pathways.

Results: In total phenolic, flavonoid, and tannin content estimations, Premna serratifolia root hydroalcohol extract showed the highest values among the different extracts. Profiling using thin-layer chromatography revealed variations in the number of bands and band intensity, which indicated the qualitative and quantitative differences in chemical constituents. Identification and quantification of major noteworthy phenolic acids such as caffeic acid and ferulic acid, were completed, and ethanol extract provided the highest percentage of these phenolic acids, while hydroalcohol extract also gave comparable results. Network pharmacology assessments of identified compounds exhibited the major molecular targets and mechanisms.

Discussion: The observed results validate that the solvents such as ethanol and hydroalcohol were more suitable for the extraction of caffeic acid, ferulic acid, and other phenolic and flavonoid- type compounds. Molecular pathways identified for the compounds were involved in various inflammatory ailments, which also signify the importance of the Premna serratifolia root.

Conclusion: Findings of the study revealed that hydroalcohol can be considered as a potent extraction medium for Premna serratifolia root with high concentrations of desired bioactive compounds and can be used as an alternative for water extract in new generation herbal medicine preparation.

]]> <![CDATA[Pharmacognostic and Phytochemical Insights into <i>Tabernaemontana divaricata</i> Root: Unveiling Bioactive Compounds]]>https://www.benthamscience.com/article/1534182026-06-07 Introduction: Tabernaemontana divaricata is a medicinal plant traditionally used to treat inflammation, microbial infections, and neurological disorders. However, comprehensive pharmacognostic and phytochemical data on its root extract remain limited, necessitating standardisation to validate its ethnomedicinal use.

Methods: Authenticated roots were subjected to macroscopic, microscopic, and physicochemical analyses following WHO guidelines. The powdered material was exhaustively extracted with ethanol using a Soxhlet apparatus. The extract was profiled via Gas Chromatography–Mass Spectrometry (GC–MS) and Fourier-Transform Infrared Spectroscopy (FTIR). Total phenolic content (TPC) and total flavonoid content (TFC) were quantified, and in vitro antioxidant activity was evaluated using standard assays.

Results: Pharmacognostic analysis established key diagnostic characteristics for identification and quality control. GC–MS analysis revealed a complex phytochemical profile with 40 peaks; 15 major compounds were identified, belonging to classes such as siloxanes, phenolic derivatives, terpenoids, fatty acids, and alkaloids. FTIR spectroscopy confirmed functional groups indicative of phenols, alkanes, fatty acids, and flavonoids. The extract showed significant TPC and TFC, correlating with potent, concentration-dependent antioxidant activity.

Discussion: The identification of diverse bioactive compounds with known neuroprotective, antioxidant, anti-inflammatory, and antibacterial properties provides strong scientific support for the traditional uses of T. divaricata. The significant antioxidant capacity, likely mediated by the high phenolic and flavonoid content, underscores its potential as a natural therapeutic agent against oxidative stress-related pathologies. This phytochemical evidence bridges the gap between its ethnobotanical applications and modern pharmacological validation.

Conclusion: This study provides a validated pharmacognostic and phytochemical profile of T. divaricata root extract. The presence of therapeutically relevant compounds supports its potential for development into standardised herbal formulations and warrants further investigation into specific bioactive constituents and their mechanisms of action.

]]> <![CDATA[Role of Surface and Internal Characteristics of Silica: An Insight into Material Storage, Transport, and Blending]]>https://www.benthamscience.com/article/1520712026-06-07 Herein, the role of silica in adsorption, catalysis, material storage, and reinforcement is examined, along with its structural attributes and applications across industry, medicine, and environmental pollution mitigation. Surface negative charge and the silanol groups are responsible for electrostatic attractions, and covalent and hydrogen bonds with other materials during adsorption. Constrained internal -oxygen-silicon-oxygen- groups near the surface open under low pH conditions to generate surface silanol groups, consequently altering the morphology, which is also affected by temperature. Three-membered rings made of silica tetrahedra (SiO4) exist in silica at low temperatures and open easily compared to more stable five-membered rings that exist in silica formed at moderately high temperatures. Gelation is slowed by organic solvents, leading to crystalline silica with rod-like and spherical/circular morphologies. High adsorption/ encapsulation is possible with flexible, irregular/less ordered silica structures. The presence of internal nanosheets, regardless of surface morphology/shape, maximizes adsorption/ encapsulation. Functionalizing silica with other compounds extends the surface area for bonding, enabling the encapsulation/adsorption of large molecules. Silica blends well with most materials, causing negligible structural changes and thus retaining the integrity of both silica and the supported compounds, enabling the encapsulation of structure-sensitive materials such as proteins and drugs. In addition, silica cross-links well with some polymers, giving hybrids with enhanced mechanical properties.

]]> <![CDATA[Validated Green UV Spectrophotometric Approach for the Simultaneous Estimation of Torsemide and Eplerenone in Pharmaceutical Formulation using Green Assessment Tools]]>https://www.benthamscience.com/article/1540212026-06-07 Introduction: The combination of Torsemide (TOR) and Eplerenone (EPL) is clinically important for efficacy, safety, and risk imbalance in cardiovascular treatment. Simultaneous analysis of multiple drugs in combination dosage forms ensures patient safety and offers significant analytical challenges due to overlapping spectra. This study presents a new green, accurate, and reproducible UV spectrophotometric method using the isosbestic technique to estimate TOR and EPL drugs in a combination dosage form.

Material and Methods: This method involves the identification of an isosbestic point, a wavelength at which the absorbance of two components remains unchanged despite their concentration ratio. The technique measures absorbance at λmax 290 nm and the isosbestic point (Aiso) 258.6 nm in the range of 5-30 μg/ml to determine the concentration of TOR and the total mixture of TOR and EPL, respectively. Green solvents were used to perform this study.

Results: Method validation results obey the ICH guidelines. Recovery studies verify accuracy, yielding outcomes in the range of 98%-102%, including low LOD (0.49 μg/ml of TOR and 0.53 μg/ml of EPL) and LOQ (1.63 μg/ml of TOR and 1.79 μg/ml of EPL) readings, which show the method’s sensitivity. According to the Analytical Eco-Scale and Complex Modified Green Analytical Procedure Index (ComplexMoGAPI), scores show an excellent green profile for the analyst and environment.

Discussion: The method results obtained from the isosbestic analysis method exhibited exceptional precision, accuracy, and sensitivity. Green chemistry metrics stated that the method offers an eco-friendly approach for the simultaneous analysis of multiple components.

Conclusion: The established green UV spectrophotometric method is a cost-effective and efficient analytical tool for the simultaneous quantification and routine quality assessment of TOR and EPL in combined dosage forms.

]]> <![CDATA[Chemosensors and Biosensors: Fabrication, Recent Advances, and Applications]]>https://www.benthamscience.com/article/1543172026-06-07 Chemosensors and biosensors are sensors used to detect chemical and biological analytes in modern analytical sciences with applications in clinical diagnostics, environmental surveillance, industrial quality control, and food safety assurance. In recent times, emergency of nanotechnology has immensely contributed to the research quest to enhance the precision, accuracy, reliability, selectivity, and time of response of sensors. The introduction of nanomaterials such as graphene, carbon nanotubes, and gold nanoparticles with exceptional chemical, electrical, and optical properties has improved the functionality of sensors. Their high surface area provides detection of analytes at extremely low concentration levels. The emergency of miniaturized devices from chemosensors and biosensors has improved their potential to detect analytes. Most recently, the convergence of chemosensors and biosensors with computational tools such as Machine Learning (ML) and Artificial Intelligence (AI) facilitates the removal of noise, detection of complex patterns, and predictive modeling, which convert data into meaningful diagnostic and decision-making tools. This computational integration makes chemosensors and biosensors have multidisciplinary applications, especially in health, environmental, and food sciences. They are versatile tools in healthcare for detecting diseases early, monitoring vital health indices, and tailoring therapeutic interventions. Their potential to detect pollutants and toxins, study the variation in water and air quality, assess ecosystem sustainability, and human health has unveiled them as indispensable devices in environmental science. Their functionality in monitoring food spoilage, detecting contaminants, and preventing adulteration is useful in ensuring food safety and security. In conclusion, chemosensors and biosensors with integrated nanotechnology and computational tools promise improved healthcare, a sustainable environment, and enhanced overall quality of life.

]]> <![CDATA[Simulation-Driven Analytical Method Development: <i>In-Silico</i> Tools in Modern Pharmaceutical Research]]>https://www.benthamscience.com/article/1540632026-06-07 The pharmaceutical industry is experiencing a major change in analytical method development with the use of computational and In-silico modeling approaches. Traditional experimental methods, while essential to analytical science, consume a lot of resources, take a long time, and can harm the environment. Recently, new computational techniques like molecular modeling, computational fluid dynamics (CFD), chemometric analysis, and machine learning (ML) have become effective, precise, and sustainable options for designing and optimizing analyses. Molecular modeling helps explain drug-excipient interactions, which supports rational formulation and method development. CFD simulations give detailed insights into chromatographic flow dynamics, aiding in the systematic optimization of column performance and resolution. Chemometric tools, such as Principal Component Analysis (PCA) and Partial Least Squares (PLS), enable multivariate analysis and data-driven optimization of analytical factors. The use of machine learning algorithms improves the ability to predict and control key chromatographic elements like retention time, selectivity, and mobile phase composition. By combining these computational methods with Quality by Design (QbD) and Design of Experiments (DoE) frameworks, researchers can ensure structured and scientifically sound method development that follows ICH Q14 and FDA guidelines. Studies show significant decreases in method development time, resource use, and environmental impact. Overall, the shift to In-silico modeling and computational simulation represents a significant step toward a more sustainable, efficient, and digitally focused future in pharmaceutical analytical science.

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