Journal of Chemical Health Risks (Islamic Azad University, Iran)
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AI-Driven Materials Discovery and Design: Engineering Intelligent Solutions for Next-Generation Sustainable Technologies
No full textThe demand for advanced materials that support sustainable technologies—such as renewable energy systems, green manufacturing, and eco-friendly electronics—has intensified in recent years. However, conventional materials discovery and design processes are often slow, expensive, and heavily reliant on trial-and-error experimentation. This research examines the transformative impact of artificial intelligence (AI) on accelerating materials innovation through predictive modeling, data-driven optimization, and autonomous experimentation. By integrating machine learning with computational simulations and high-throughput screening, researchers can identify novel materials with desired properties in a fraction of the time required by traditional methods. This paper reviews current AI applications in materials informatics, inverse design, and structure-property prediction, while highlighting real-world case studies in battery materials, solar cells, and biodegradable polymers. Furthermore, it addresses the engineering challenges in scaling these AI-driven methods for industrial deployment. The study concludes by outlining future directions for integrating AI into a closed-loop materials innovation ecosystem, ultimately driving the development of intelligent, sustainable, and high-performance technologies
Exploring Xenobiotic Sensing in Implant Dentistry: A Literature Review
No full textImplant-supported rehabilitation is a well-supported evidence-based therapeutic strategy for replacing missing teeth in partially or completely edentulous patients, with predictable long-term success rates.(1) Dental implants are biomaterials used to regain lost chewing function and aesthetic in various edentulous cases. Dental implant materials are required to be non-allergic, sterilizable, biocompatible, and resistant to corrosion and occlusal loads(2). Different materials have been used in the fabrication of dental implants; however, commercially pure titanium (Ti) is still the material of choice in implant dentistry.(3) Titanium is a transition metal with a silver colour, known for high strength and resistance to corrosion. Its outstanding capacity to incorporate into bone is a phenomenon termed “osseointegration”.(4) Titanium has been considered a biological modulator of oral health. The ions and metal particles released may alter the interior physiological oral environment and initiate peri-implantitis or trigger a peri-implantitis flare(5). Nevertheless, concerns have been raised regarding titanium’s potential to induce hypersensitivity or inflammatory reactions in the host tissues which could lead to various complications in certain cases. It was reported that titanium ions may lead to systemic side effects such as hypersensitivity or allergy, and may disseminate to lymph nodes, liver and spleen in individuals with hip and knee prosthesis (6,7). The purpose of this review was to compile the current evidence regarding the association between the release of titanium particles from dental implants and its biologic complication
An Inventory Model with Deteriorating Items, Considering the Impact of Inflation, Time-Variant Holding Costs, And Demand Rates That Vary Nonlinearly with Stock Levels
No full textIntroduction: Deterioration has emerged as a significant concern in inventory management, and the impact of inflation cannot be overlooked, particularly over time. Inflation is responsible for the increasing rate of services and goods, and is also accountable for the purchasing power of money. This disequilibrium is characterised by a decline in purchasing power, which also has a ripple effect on holding costs, among other things. In the proposed plan, we investigate inflation\u27s impact on an inventory model, incorporating linear holding cost with nonlinear stock-dependent demand, trade credit and partial backlogging of shortages. To demonstrate the inventory model\u27s conclusions, numerical representations and sensitivity analysis are described, the results are discussed, and the key observations are highlighted. The numerical illustrations are performed with the help of MATHEMATICA 12.0.1.
Objectives: The objective is to determine the best replenishment cycle and inventory levels that help maximize retailer profit within a given trade credit period.
Methods: The proposed study aims to investigate any retail business. When the inventory level becomes units, a new cycle commences. An order quantity of units is required to replenish the stock, which restores the inventory level to units at the start of the subsequent cycle. Furthermore, the supplier gives the retailer a trade credit period of M units. The inventory model\u27s total profit per unit of time allows for shortages .
Results: The results provide practical insights for retailers to strengthen inventory management and minimize losses caused by inflation and product deterioration. The analysis further shows that higher inflation reduces overall profit, emphasizing the importance of including inflation in inventory planning. The findings also highlight that efficient use of trade credit, when aligned with the replenishment cycle, can significantly improve profitability. Future research could extend this model by incorporating multiple products, uncertain demand patterns, variable delivery times, and supply chain optimization.
Conclusions: The Proposed model examines how retailers can enhance their inventory replenishment strategies by considering important factors such as stock-dependent demand, holding costs, and trade credit provided by suppliers. The study also evaluates the role of inflation in managing perishable products, as well as the effects of shortages and partial backordering. The results provide practical insights for retailers to strengthen inventory management and minimize losses caused by inflation and product deterioration. 
Development and Validation of a QbD-Based UV Spectrophotometric Method for the Quantification of Silibinin Using Area Under the Curve (AUC) Approach
No full textIntroduction: Reliable quantification of silibinin, a therapeutically significant flavonolignan, is essential for pharmaceutical analysis. A UV spectrophotometric method based on the Area Under the Curve (AUC) principle offers a simple, economical, and robust approach by minimizing wavelength-dependent variability. Integration of a Quality by Design (QbD) framework enables systematic method optimization and ensures reproducible and regulatory-compliant analysis.
Objectives: The aim of this study was to develop and validate a simple, rapid, and reliable UV spectrophotometric method based on the Area Under the Curve principle for the quantitative estimation of silibinin. The method was designed using a Quality by Design approach to ensure accuracy, precision, and robustness suitable for routine pharmaceutical analysis.
Methods: Absorbance readings were recorded within the wavelength range of 265.60 to 311.80 nanometres, with 289 nanometres selected as the central wavelength for AUC calculations. A Central Composite Design was applied to identify and optimise critical method parameters and to understand their influence on analytical performance. Following optimization, the method was validated according to the International Council for Harmonisation Q2 R1 guidelines, including assessments of linearity, accuracy, precision, and robustness
Results: The Quality by Design framework supported a systematic evaluation of analytical variables and facilitated the development of a stable and efficient method. The Central Composite Design enabled efficient screening of factors and optimisation of conditions. The method exhibited excellent linearity across the concentration range of 2 to 16 micrograms per millilitre, with a correlation coefficient of 0.9997. Precision studies demonstrated strong repeatability and reproducibility, with the coefficient of variation remaining below two percent. The method also showed good sensitivity and specificity, ensuring accurate quantification without interference. Validation results confirmed compliance with International Council for Harmonisation criteria.
Conclusions: The developed UV AUC method is simple, cost effective, and analytically sound. The Quality by Design based optimisation ensures robustness and consistency, making the method suitable for routine quality control and quantitative analysis of silibinin in pharmaceutical formulations
Natural P-glycoprotein Inhibitors in Circumventing Multidrug Resistance
No full textIntroduction: Multidrug resistance (MDR) remains a formidable challenge in pharmaceutical intervention and continues to hinder the successful clinical management of many diseases, particularly cancer. P-glycoprotein (P-gp), a 170-kilodalton ATP-driven integral membrane protein, is a key regulator of MDR, functioning as a protective barrier against xenobiotics. Its overexpression in cancer cells markedly reduces intracellular concentrations of chemotherapeutic drugs, thereby limiting their effectiveness. Understanding the molecular mechanisms underlying drug resistance is vital for formulating approaches that can overcome this obstacle and enhance treatment outcomes. Natural inhibitors, known for their minimal toxicity and easy accessibility, hold significant potential for semi-synthetic modification. Such derivatives may provide new scaffolds valuable for developing effective MDR reversal agents.
Objectives: This review aims to provide a scientifically curated overview of natural P-gp inhibitors, emphasizing their mechanistic pathways and binding interactions involved in MDR reversal.
Methods: Findings from extensive in vitro, in vivo and in silico studies highlight the therapeutic potential of 100 natural P-gp inhibitors derived from 200 medicinal plants.
Results: Several bioactive compounds demonstrated promising MDR-modulatory properties. Detailed insights into their interactions with key residues of P-gp, may facilitate rational drug design and inform synergistic combination therapies.
Conclusions: This review serves as an essential resource for researchers in pharmaceutical sciences and drug discovery, highlighting the potential of natural bioactive molecules in circumvention of drug resistance. Leveraging nature’s pharmacological arsenal may lead to more effective, safer, sustainable therapeutic strategies with reduced reliance on synthetic inhibitors that pose toxicological concerns, ultimately enhancing clinical outcomes in conditions associated with MDR
In-Vivo Anti-Arthrhitic Activity of Phytosomal Gel of Morinda Citrifolia for Effective Treatment of Arthritis
No full textArthritis is a persistent inflammatory disease that constitutes a significant impairment globally. Numerous traditional remedies are used for therapy; nonetheless, they possess certain drawbacks, including side effects, inadequate bioavailability, and elevated costs. Research is underway for the discovery of alternative effective therapies for arthritis. Medicinal plants are very beneficial for the advancement of complementary treatment. Numerous varieties of medicinal plants with significant antiarthritic potential are available globally. Innovative vesicular drug delivery systems are designed to release medicine at a rate dictated by the body\u27s needs during the treatment duration, while also directing the active compound to the site of action. Phytosome is an innovative method in phytopharmaceuticals that encapsulates phytocomponents of plant extracts inside lipid structures. Traditional medicines and phytomedicines have been used therapeutically for health maintenance since antiquity. Recent advancements in the field of medical substance distribution aim to efficiently address human illnesses. Phytosomes are a unique botanical formulation and drug-delivery technique that creates lipophilic molecular complexes to enhance the absorption and bioavailability of phytoconstituents. The extract of Morinda citrifolia and its preparation into a phytosomal gel exhibit an anti-arthritic efficacy comparable to that of a typical commercial gel. Morinda citrifolia phytosomal gel shown a substantial therapeutic impact on body weight growth, pain latency threshold enhancement, decrease of arthritic score, and paw volume
Review of Gaucher\u27s Disease, Conventional Medical Regimen, and Herbal Adjuvants: Relevance and Utility in the Indian Milieu
No full textGaucher disease (GD) is a rare, inherited lysosomal storage disorder characterized by the accumulation of fatty substances due to an enzyme deficiency. Conventional medical management, primarily through Enzyme Replacement Therapy (ERT) and Substrate Reduction Therapy (SRT), has significantly transformed the prognosis for non-neuronopathic forms of the disease globally. However, the practical application and effectiveness of these therapies in India are profoundly influenced by a unique set of challenges. These include the exorbitant cost of imported medications, significant diagnostic delays, and an underdeveloped healthcare infrastructure for rare diseases. The genetic landscape in India presents a higher prevalence of neuronopathic Type 3 Gaucher disease, for which conventional therapies offer limited benefit due to their inability to cross the blood-brain barrier. This creates a substantial unmet medical need within the Indian patient population. While traditional Indian medicine systems, such as Ayurveda and Homoeopathy, are widely practiced and may offer symptomatic relief, robust scientific evidence supporting their disease-modifying capabilities for Gaucher disease is currently lacking. Furthermore, potential drug interactions, particularly with SRTs, necessitate extreme caution when combining therapies. Addressing the challenges in India requires a multi-pronged approach. Strategic initiatives focusing on indigenous manufacturing of affordable therapies, strengthening diagnostic pathways through increased awareness and specialized centres, and fostering public-private partnerships are crucial. The government\u27s National Policy for Rare Diseases (NPRD) 2021 represents a foundational step, but its successful implementation hinges on sustained fiscal allocation, improved logistical frameworks, and a continued focus on making life-saving treatments accessible and affordable for all affected individuals
Periodontal Disease as a Risk Factor for Adverse Pregnancy Outcomes-A Systemic Review
Get PDFThe goal of systemic review was to assess the analytical research on periodontal illness as a possible cause for unfavourable pregnancy results. A literature search of the MEDLINE, SciELO, and LILACS bibliographic database servers, as well as the CAPES thesis databases, was done up to December 2005, focussing on epidemiologic investigations involving periodontal disorders and unfavourable pregnancies. Out of the 964 publications discovered, 36 analytical studies met the inclusion requirements. 26 epidemiological analyses found links amongst periodontal conditions and unfavourable birth outcomes. The results showed significant variation among investigations measuring periodontal disease and selecting the category of unfavourable birth outcomes
Evaluate and Compare the Antifungal Effects of Herbal Extracts and Commercially Available Denture Cleanser on Heat-Polymerized Acrylic Denture Base Resin
Get PDFAim: This study aims to evaluate and compare the antifungal effects of origanum oil as a denture cleanser.
Materials and Methods: The sample size for each group is 13. A total of 39 heat-polymerized acrylic samples were divided into 3 groups with 13 samples in each group. Specimens with the specific dimensions were obtained from the modeling wax. Wax patterns were invested into the flask and dewaxing was performed conventionally. Finishing was carried out using fine-grit sandpaper and the sodium perborate tablet "fittydent" was dissolved in distilled water. Eight pre-cultured C. albicans were standardized and the commercial denture cleanser, ie. fittydent tablets and the herbal extracts, Origanum oil were diluted in distilled water. Agar plates were incubated accordingly. The denture samples were immersed in Sabouraud dextrose broth containing C. albicans. The specimens were washed and stained with crystal violet, the dentures were washed with 70% methanol to remove and the adhered C. albicans and optical densities of the samples were measured using a spectrophotometer.
Statistical Analysis and Results: Each group contains an equal number of samples, specifically 13 samples. The percentages indicate that each group contributes equally to the total sample size, with each group comprising 33.33% (n=13) of the total sample population. Mean ± SD of optical densities in group 1, 2 and 3 were 0.069 ± 0.017, 0.272 ± 0.263 and 0.213 ± 0.065 respectively. Minimum and maximum values of optical densities in group 1 were 0.043 and 0.094, in group 2 were 0.015 and 0.690 and; in group 3 were 0.015 and 0.690.
Conclusion: Within the limitations of the study the authors concluded that the antifungal effects of Origanum oil exhibits comparable efficacy to the commercial denture cleanser Fittydent tablet on heat-polymerized acrylic denture base resin. They also concluded that the potential of Origanum oil as a viable alternative to conventional denture cleansers for managing denture stomatitis devoid of adverse effects
In silico studies and synthesis of Coumarin derivatives with Promising anticoagulant activity
Get PDFThe absorption, distribution, metabolism, and excretion (ADME) properties of coumarin derivatives play a crucial role in their pharmacokinetic profiles and therapeutic efficacy. This study aims to evaluate the ADME properties of a novel coumarin derivative using the computational tool Swiss ADME. Swiss ADME offers a reliable and comprehensive platform for predicting pharmacokinetic parameters, physicochemical properties, and drug-likeness of small molecules. The coumarin derivative was subjected to Swiss ADME analysis to predict its gastrointestinal absorption, blood-brain barrier permeability, metabolic stability, and potential for drug-drug interactions. Key parameters such as water solubility, lipophilicity, bioavailability score, and the presence of structural alerts for toxicity were assessed. Additionally, the molecule\u27s compliance with Lipinski\u27s Rule of Five and other drug-likeness filters were evaluated to determine its potential as an orally active drug.
Objectives: The results indicated that the coumarin derivative possesses favorable ADME properties, including high gastrointestinal absorption and moderate permeability across the blood-brain barrier. The compound demonstrated acceptable metabolic stability and a low risk of cytochrome P450-mediated drug-drug interactions. Furthermore, the molecule adhered to Lipinski\u27s Rule of Five, suggesting good oral bioavailability.
Methods: The Swiss ADME software (available at www.swissadme.ch) developed by the Swiss Institute of Bioinformatics (http://www.sib.swiss) was utilized through a web server. This server provides a submission page that can be accessed via Google, facilitating the estimation of individual ADME behaviours of plant-derived compounds. The input area features a molecular sketcher based on Chem Axon\u27s Marvin JS (http://www.chemaxon.com), enabling users to draw and modify 2D chemical structures. These structures are then listed on the right side of the submission page, which serves as the actual input for computations. The list is formatted to include one molecule per line, with multiple inputs defined by the simplified molecular input line entry system (SMILES). The results for each molecule are displayed in tables, graphs, and also provided in an Excel spreadsheet. The output from SwissADME consists of a panel for each molecule, offering a clear presentation and export option that includes all relevant information about the molecules.
Results Modern drug discovery involves evaluating the efficacy of dynamic molecules and their ability to reach the target site in a bioactive form. This process includes cellular, animal, and human clinical trials, which are costly and fraught with risks (Ndombera et al., 2019; Ranjith & Viswanath, 2019). Currently, computer-aided drug development facilitates the prediction of absorption, distribution, metabolism, and excretion (ADME) properties. These computational tools provide anticipatory and reliable data rapidly, complementing experimental approaches (Sliwoski et al., 2014; Ndombera et al., 2019). Early assessment of ADME properties during the discovery phase significantly reduces the incidence of pharmacokinetic-related failures during clinical trials.
In SwissADME, Lipinski\u27s Rule of 5 plays a crucial role in assessing the drug-likeness of small molecules based on their physicochemical properties. This rule, developed by Christopher Lipinski, outlines four key criteria that predict whether a compound is likely to have good oral bioavailability and permeability.
Conclusions According to Lipinski\u27s Rule of 5, a molecule is considered more likely to be orally bioavailable if it has a molecular weight less than 500 daltons (Da), a partition coefficient (log P) less than 5, no more than 5 hydrogen bond donors, and no more than 10 hydrogen bond acceptors. These parameters reflect the ideal characteristics for small molecules to be efficiently absorbed in the gastrointestinal tract and potentially reach systemic circulation. By applying Lipinski\u27s Rule of 5 within SwissADME, researchers can quickly screen compounds to prioritize those with higher probabilities of being successful drug candidates, thus optimizing the early stages of drug discovery and development processes