A new family of distributions using a trigonometric function: Properties and applications in the healthcare sector.

Probability distributions play a pivotal and significant role in modeling real-life data in every field. For this activity, a series of probability distributions have been introduced and exercised in applied sectors. This paper also contributes a new method for modeling continuous data sets. The proposed family is called the exponent power sine-G family of distributions. Based on the exponent power sine-G method, a new model, namely, the exponent power sine-Weibull model is studied. Several mathematical properties such as quantile function, identifiability property, and rth moment are derived. For the exponent power sine-G method, the maximum likelihood estimators are obtained. Simulation studies are also presented. Finally, the optimality of the exponent power sine-Weibull model is shown by taking two applications from the healthcare sector. Based on seven evaluating criteria, it is demonstrated that the proposed model is the best competing distribution for analyzing healthcare phenomena.

Sonication as a potential tool in the formation of protein-based stable emulsion - Concise review.

Emulsion systems are extensively used in the food processing sector and the use of natural emulsifiers like proteins for stabilizing emulsion has been in demand from consumers due to increased awareness about the consumption of healthy food. Numerous methods are available for the preparation of emulsion, but ultrasound got more attention among common methods owing to its economical and environment-friendly characteristics. The physical effects caused by to bursting of the cavity bubble, result in reduced droplet size, thus forming an emulsion with appreciable stability. Ultrasound ameliorates the emulsifying characteristics of natural emulsifiers like protein and improves the storage stability of the emulsion by positively boosting the rheological, emulsifying characteristics, improving zeta potential, and reducing average droplet size. The stability of protein-based emulsion is affected by environmental stresses hence conjugate of protein with polysaccharide showed good emulsifying characteristics. However, the data on the effect of ultrasound parameters on emulsifier properties is lacking and there is a need to develop a sonication device that can carry out large-scale emulsification operation. The review covers the principles and mechanisms of ultrasound-assisted formation of protein-based and protein-based conjugate emulsions. Further, the effect of ultrasound on various characteristics of protein-based emulsion is also explored. This review will provide concise data to the researchers to extend their experiments in the area of ultrasound emulsification which will help in commercializing the technology at the industrial scale.

Facile synthesis of silver and gold nanoparticles using mangrove (Avicennia marina) leaves extract and its cytotoxicity and larvicidal activity.

The field of bio-fabricated noble metallic nanoparticles (NPs) has gained significant attention in applied research due to their eco-friendly and biocompatible nature. This study focuses on employing a green synthesis method to produce silver and gold nanoparticles (bio-fabricated) using a Mangrove plant extract and assessing their insecticidal and growth-inhibitory effects for environmentally friendly pest control. The resulting NPs underwent comprehensive characterization through various spectroscopy techniques. The morphology of both silver and gold mediated nanoparticles of Avicennia marina leaf extract displayed a spherical shape, with average sizes measuring around 70-80 nm and 95-100 nm, respectively. Regarding cytotoxicity, the inhibitory effects of silver nanoparticles were less than that observed by the extract alone while gold nanoparticles showed stronger cell growth inhibitory effects on splenic cells. The hepatic toxicity of silver and gold nanoparticles showed significant toxic effects as compared to A. marina extract alone. Notably, as prepared silver nanoparticles exhibited substantial larvicidal toxicity as compared to gold nanoparticles, when tested against fourth instar Culex pipiens larvae. These biocompatible silver and gold nanoparticles prepared from A. marina leaf extract hold promise for future applications as larvicides to effectively control mosquito species.

Comprehensive review of the repositioning of non-oncologic drugs for cancer immunotherapy.

Drug repositioning or repurposing has gained worldwide attention as a plausible way to search for novel molecules for the treatment of particular diseases or disorders. Drug repurposing essentially refers to uncovering approved or failed compounds for use in various diseases. Cancer is a deadly disease and leading cause of mortality. The search for approved non-oncologic drugs for cancer treatment involved in silico modeling, databases, and literature searches. In this review, we provide a concise account of the existing non-oncologic drug molecules and their therapeutic potential in chemotherapy. The mechanisms and modes of action of the repurposed drugs using computational techniques are also highlighted. Furthermore, we discuss potential targets, critical pathways, and highlight in detail the different challenges pertaining to drug repositioning for cancer immunotherapy.

A numerical approach to optimize the performance of HTL-free carbon electrode-based perovskite solar cells using organic ETLs.

Carbon electrode-based perovskite solar cells (c-PSCs) without a hole transport layer (HTL) have obtained a significant interest owing to their cost-effective, stable, and simplified structure. However, their application is limited by low efficiency and the prevalence of high-temperature processed electron transport layer (ETL), e.g. TiO2, which also has poor optoelectronic properties, including low conductivity and mobility. In this study, a series of organic materials, namely PCBM ((Park et al., 2023; Park et al., 2023) [6,6]-phenyl-C61-butyric acid methyl ester, C72H14O2), Alq3 (Al(C9H6NO)3), BCP (2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline, C26H20N2), C60, ICBA (indene-C60 bisadduct, C78H16) and PEIE (poly (ethylenimine) ethoxylated, (C37H24O6N2)n) have been numerically analyzed in SCAPS-1D solar simulator to explore alternative potential ETL materials for HTL-free c-PSCs. The presented device has FTO/ETL/CH3NH3PbI3/carbon structure, and its performance is optimized based on significant design parameters. The highest achieved PCEs for PCBM, Alq3, BCP, C60, ICBA, and PEIE-based devices are 22.85%, 19.08%, 20.99%, 25.51%, 23.91%, and 22.53%, respectively. These PCEs are obtained for optimum absorber thickness for each case, with an acceptor concentration of 1.0 × 1017 cm-3 and defect density of 2.5 × 1013 cm-3. The C60-based cell has been found to outperform with device parameters as Voc of 1.29 V, Jsc of 23.76 mA/cm2, and FF of 82.67%. As the design lacks stability when only organic materials are employed, each of the presented devices have been analyzed by applying BiI3, LiF, and ZnO as protective layers with the performances not compromised. We believe that our obtained results will be of great interest in developing stable and efficient HTL-free c-PSCs.

Ion-imprinted membranes for lithium recovery: A review.

This review critically examines the effectiveness of ion-imprinted membranes (IIMs) in selectively recovering lithium (Li) from challenging sources such as seawater and brine. These membranes feature customized binding sites that specifically target Li ions, enabling selective separation from other ions, thanks to cavities shaped with crown ether or calixarene for improved selectivity. The review thoroughly investigates the application of IIMs in Li extraction, covering extensive sections on 12-crown-4 ether (a fundamental crown ether for Li), its modifications, calixarenes, and other materials for creating imprinting sites. It evaluates these systems against several criteria, including the source solution's complexity, Li+ concentration, operational pH, selectivity, and membrane's ability for regeneration and repeated use. This evaluation places IIMs as a leading-edge technology for Li extraction, surpassing traditional methods like ion-sieves, particularly in high Mg2+/Li+ ratio brines. It also highlights the developmental challenges of IIMs, focusing on optimizing adsorption, maintaining selectivity across varied ionic solutions, and enhancing permselectivity. The review reveals that while the bulk of research is still exploratory, only a limited portion has progressed to detailed lab verification, indicating that the application of IIMs in Li+ recovery is still at an embryonic stage, with no instances of pilot-scale trials reported. This thorough review elucidates the potential of IIMs in Li recovery, cataloging advancements, pinpointing challenges, and suggesting directions for forthcoming research endeavors. This informative synthesis serves as a valuable resource for both the scientific community and industry professionals navigating this evolving field.

Soret Effect on MHD Casson Fluid over an Accelerated Plate with the Help of Constant Proportional Caputo Fractional Derivative.

Non-Newtonian fluid flow is significant in engineering and biomedical applications such as thermal exchangers, electrical cooling mechanisms, nuclear reactor cooling, drug delivery, blood flow analysis, and tissue engineering. The Caputo operator has emerged as a prevalent tool in fractional calculus, garnering widespread recognition. This research aims to introduce a novel derivative by merging the proportional and Caputo operators, resulting in the fractional operator known as the constant proportional Caputo. In order to demonstrate this newly defined operator's dynamic qualities, it was employed in the analysis of the unsteady Casson flow model. In addition, the current work shows an analytical analysis to determine the Soret effect on the fractionalized MHD Casson fluid over an oscillating vertical plate. Fractional partial differential equations (PDEs) are used to formulate the problem along with IBCs. The introduction of appropriate nondimensional variables converts the PDEs into dimensionless form. The precise solutions to the fractional governing PDEs are then determined by the Laplace transform method. Velocity, concentration, and temperature profiles; the impacts of the Prandtl number; fractional parameter ß and γ; and Soret and Schmidt numbers are graphically depicted. The profiles of temperature, concentration, and velocity rise with rising time and fractional parameters. Interestingly, as the Casson flow parameter is higher, fluid velocity decreases closest to the plate but increases away from the plate. Tables showing the findings for the skin-friction coefficient, Sherwood, and Nusselt numbers for a range of flow-controlling parameter values are provided. Furthermore, an investigation is undertaken to compare fractionalized and ordinary velocity fields. The results suggest that the fractional model employing a constant proportional derivative exhibits a quicker decay than the model incorporating conventional Caputo and Caputo-Fabrizio operators.

Revisiting luteolin: An updated review on its anticancer potential.

Numerous natural products found in our diet, such as polyphenols and flavonoids, can prevent the progression of cancer. Luteolin, a natural flavone, present in significant amounts in various fruits and vegetables plays a key role as a chemopreventive agent in treating various types of cancer. By inducing apoptosis, initiating cell cycle arrest, and decreasing angiogenesis, metastasis, and cell proliferation, luteolin is used to treat cancer. Its anticancer properties are attributed to its capability to engage with multiple molecular targeted sites and modify various signaling pathways in tumor cells. Luteolin has been shown to slow the spread of cancer in breast, colorectal, lung, prostate, liver, skin, pancreatic, oral, and gastric cancer models. It exhibits antioxidant properties and can be given to patients receiving Doxorubicin (DOX) chemotherapy to prevent the development of unexpected adverse reactions in the lungs and hematopoietic system subjected to DOX. Furthermore, it could be an excellent candidate for synergistic studies to overcome drug resistance in cancer cells. Accordingly, this review covers the recent literature related to the use of luteolin against different types of cancer, along with the mechanisms of action. In addition, the review highlights luteolin as a complementary medicine for preventing and treating cancer.

Green synthesis of silver and gold nanoparticles in Callistemon viminalis extracts and their antimicrobial activities.

In the current study, the bottlebrush [Callistemon viminalis (Sol. ex Gaertn.) G. Don] plant was selected for the green synthesis of silver (Ag) and gold (Au) nanoparticles and to evaluate its antibacterial and antifungal activities. Phytochemical screening of C. viminalis confirmed the presence of alkaloids, anthraquinones, saponins, tannins, betacyanins, phlobatanins, coumarins, terpenoids, steroids, glycosides, and proteins. To characterize the synthesized Ag and Au NPs, UV-Visible spectroscopy, FTIR spectroscopy for functional group identification, field emission scanning electron microscopy (FE-SEM) for particle size, and elemental analysis were performed using EDX. The UV-Visible absorption spectra of the green-synthesized Ag and Au nanoparticles were found to have a maximum absorption band at 420 nm for Ag NPs and 525 nm for Au NPs. FE-SEM analysis of the synthesized NPs revealed a circular shape with a size of 100 nm. Elemental analysis was performed for the synthesis of Ag and Au NPs, which confirmed the purity of the nanoparticles. The greenly synthesized Ag and Au NPs were also evaluated for their anti-bacterial and anti-fungal activities, which exhibited prominent inhibition activities against Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, Pseudomonas aeruginosa, Candida albicans, C. krusei, Aspergillus sp., and Trichoderma species. The highest zone of inhibition 15.5 ± 0.75 and 15 ± 0.85 mm was observed for Ag NPs against E. coli and P. aeruginosa. Similarly, Trichoderma sp. and Aspergillus sp. were inhibited by Ag NPs up to 13.5 ± 0.95 and 13 ± 0.70 mm. This work will open doors for the development of new antimicrobial agents using green chemistry.

SiO2-coated lead halide perovskites core-shell and their applications: a mini-review.

Research on lead halide perovskites has demonstrated that they are one of the potential materials for optoelectronic and bio-related applications owing to their promising optical and electronic properties. However, their poor chemical stability in ambient environments is a critical factor that affects their practical applications. Silica is known for its excellent environmental/chemical stability and good optical properties. Therefore, SiO2-coated lead halide perovskites have been studied by introducing the protective layer containing SiO2 to prevent the rapid destruction of their surface chemistry and environmental degradation. It is found that lead halide perovskite core-shell can significantly improve the stability and preserve their high photoluminescence quantum yield. In addition, controlling the shell thickness is also important to produce effective and suitable inorganic halide perovskites core-shell for practical applications. This mini-review discusses the stability, synthesis method and applications of SiO2-coated lead halide perovskite core-shell. Furthermore, the effect of the SiO2 shell thickness on lead halide perovskite core-shell-based applications is also reviewed.

Synergistic effect of silicon and arbuscular mycorrhizal fungi reduces cadmium accumulation by regulating hormonal transduction and lignin accumulation in maize.

Cadmium (Cd) stress causes serious damage to plants, inducing various physiological and biochemical disruptions that lead to reduced plant biomass and compromised growth. The study investigated the combined effects of silicon (Si) and arbuscular mycorrhizal fungi (AMF) on mitigating Cd stress in plants, revealing promising results in enhancing plant tolerance to Cd toxicity. Under Cd stress, plant biomass was significantly reduced (-33% and -30% shoot and root dry weights) as compared to control. However, Si and AMF application ameliorated this effect, leading to increased shoot and root dry weights (+47% and +39%). Furthermore, Si and AMF demonstrated their potential in reducing the relative Cd content (-43% and -36% in shoot and root) in plants and positively influencing plant colonization (+648%), providing eco-friendly and sustainable strategies to combat Cd toxicity in contaminated soils. Additionally, the combined treatment in the Cd-stressed conditions resulted in notable increases in saccharide compounds and hormone levels in both leaf and root tissues, further enhancing the plant's resilience to Cd-induced stress. Si and AMF also played a vital role in positively regulating key lignin biosynthesis genes and altering lignin-related metabolites, shedding light on their potential to fortify plants against Cd stress. These findings underscore the significance of Si and AMF as promising tools in addressing Cd toxicity and enhancing plant performance in Cd-contaminated environments.

Pyridine 3,5-dicarboxylate-based metal-organic frameworks as an active electrode material for battery-supercapacitor hybrid energy storage devices.

Efficient energy storage and conversion is crucial for a sustainable society. Battery-supercapacitor hybrid energy storage devices offer a promising solution, bridging the gap between traditional batteries and supercapacitors. In this regard, metal-organic frameworks (MOFs) have emerged as the most versatile functional compounds owing to their captivating structural features, unique properties, and extensive diversity of applications in energy storage. MOF properties are governed by the structure and topological characteristics, which are influenced by the types of ligands and metal nodes. Herein, MOFs based on pyridine 3,5-dicarboxylate (PYDC) ligand in combination with copper and cobalt are electrochemically analyzed. Owing to the promising initial characterization of Cu-PYDC-MOF, a battery supercapacitor hybrid device was fabricated, comprising Cu-PYDC-MOF and activated carbon (AC) electrodes. The device showcased energy and power density of 17 W h kg -1 and 2550 W kg -1, respectively. Dunn's model was employed to gain deeper insights into the capacitive and diffusive contributions of the device. With their performance and versatility, the PYDC-based MOFs stand at the forefront of energy technology, ready to power a brighter future for upcoming generations.

QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment.

Tuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic. The pharmaceutical industry is constantly looking for ways to improve drug design processes in order to combat the growth of infections and cure newly identified syndromes or genetically based dysfunctions with the help of QSPR models. QSPR models are mathematical tools that establish relationships between a molecular structure and its physicochemical attributes using structural properties. Topological indices are such properties that are generated from the molecular graph without any empirically derived measurements. This work focuses on developing a QSPR model using distance-based topological indices for anti-tuberculosis medications and their diverse physicochemical features.

Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L.

In this work, we investigated Diospyros kaki extract and an isolated compound for their potential as xanthine oxidase (XO) inhibitors, a target enzyme involved in inflammatory disorders. The prepared extract was subjected to column chromatography, and dinaphthodiospyrol S was isolated. Then XO inhibitory properties were assessed using a spectrophotometry microplate reader. DMSO was taken as a negative control, and allopurinol was used as a standard drug. The molecular docking study of the isolated compound to the XO active site was performed, followed by visualization and protein-ligand interaction. The defatted chloroform extract showed the highest inhibitory effect, followed by the chloroform extract and the isolated compound. The isolated compound exhibited significant inhibitory activity against XO with an IC50 value of 1.09 µM. Molecular docking studies showed that the compound strongly interacts with XO, forming hydrogen bond interactions with Arg149 and Cys113 and H-pi interactions with Cys116 and Leu147. The binding score of -7.678 kcal/mol further supported the potential of the isolated compound as an XO inhibitor. The quantum chemical procedures were used to study the electronic behavior of dinaphthodiospyrol S isolated from D. kaki. Frontier molecular orbital (FMO) analysis was performed to understand the distribution of electronic density, highest occupied molecular orbital HOMO, lowest unoccupied molecular orbital LUMO, and energy gaps. The values of HOMO, LUMO, and energy gap were found to be -6.39, -3.51 and 2.88 eV respectively. The FMO results indicated the intramolecular charge transfer. Moreover, reactivity descriptors were also determined to confirm the stability of the compound. The molecular electrostatic potential (MEP) investigation was done to analyze the electrophilic and nucleophilic sites within a molecule. The oxygen atoms in the compound exhibited negative potential, indicating that they are favorable sites for electrophilic attacks. The results indicate its potential as a therapeutic agent for related disorders. Further studies are needed to investigate this compound's in vivo efficacy and safety as a potential drug candidate.

Elucidating the redox activity of cobalt-1,2,3,4-cyclopentane-tetracarboxylic acid and 1,2,4,5-benzene-tetracarboxylic acid-based metal-organic frameworks for a hybrid supercapacitor.

The development of electrode materials with extraordinary energy densities or high power densities has experienced a spectacular upsurge because of significant advances in energy storage technology. In recent years, the family of metal-organic frameworks (MOFs) has become an essential contender for electrode materials. Herein, two cobalt-based MOFs are synthesized with distinct linkers named 1,2,4,5-benzene-tetra-carboxylic acid (BTCA) and 1,2,3,4-cyclopentane-tetracarboxylic acid (CPTC). Investigations have been rigorously conducted to fully understand the effect of linkers on the electrochemical properties of Co-based MOFs. The best sample among the MOFs was used with activated carbon to create a battery-supercapacitor hybrid device. Due to its noteworthy results, specific capacity (100.3 C g-1), energy density (23 W h kg-1), power density (3400 W kg-1) and with the lowest ESR value of 0.4 Ω as well as its 95.4% capacity retention, the fabricated hybrid device was discovered to be very appealing for applications demanding energy storage. An approach for evaluating battery-supercapacitors was employed by quantifying the capacitive and diffusive contributions using Dunn's model to reflect the bulk and surface processes occurring during charge storage. This study fills the gap between supercapacitors and batteries, as well as providing a roadmap for creating a new generation of energy storage technologies with improved features.

Mechanical properties of human hepatic tissues to develop liver-mimicking phantoms for medical applications.

Using liver phantoms for mimicking human tissue in clinical training, disease diagnosis, and treatment planning is a common practice. The fabrication material of the liver phantom should exhibit mechanical properties similar to those of the real liver organ in the human body. This tissue-equivalent material is essential for qualitative and quantitative investigation of the liver mechanisms in producing nutrients, excretion of waste metabolites, and tissue deformity at mechanical stimulus. This paper reviews the mechanical properties of human hepatic tissues to develop liver-mimicking phantoms. These properties include viscosity, elasticity, acoustic impedance, sound speed, and attenuation. The advantages and disadvantages of the most common fabrication materials for developing liver tissue-mimicking phantoms are also highlighted. Such phantoms will give a better insight into the real tissue damage during the disease progression and preservation for transplantation. The liver tissue-mimicking phantom will raise the quality assurance of patient diagnostic and treatment precision and offer a definitive clinical trial data collection.

Cardiovascular challenges in the era of antiretroviral therapy for AIDS/ HIV: A comprehensive review of research advancements, pathophysiological insights, and future directions.

Cardiovascular disease, particularly coronary heart disease, is becoming more common among those living with HIV. Individuals with HIV face an increased susceptibility to myocardial infarction, also known as a heart attack, as compared to the general population in developed countries. This heightened risk can be attributed mainly to the presence of effective antiretroviral drugs and the resulting longer lifespan. Some cardiac issues linked to non-antiretroviral medications, including myocarditis, endocarditis, cardiomyopathy with dilation, pulmonary hypertension, and oedema of the heart, may affect those not undergoing highly active antiretroviral therapy (ART). Impaired immune function and systemic inflammation are significant contributors to this phenomenon after initiating highly aggressive antiretroviral treatment ART. It is becoming more challenging to determine the best course of treatment for HIV-associated cardiomyopathy due to new research suggesting that protease inhibitors might have a negative impact on the development of HF. Currently, the primary focus of research on ART medications is centered on the cardiovascular adverse effects of nucleoside reverse transcriptase inhibitors and protease inhibitors. This review paper thoroughly evaluates the advancements achieved in cardiovascular disease research and explores the potential implications for prospects. Additionally, it considers the field's future prospects while examining how ART might be altered and its clinical applications.

Density functional theory, molecular docking, In vitro and In vivo anti-inflammatory investigation of lapachol isolated from Fernandoaadenophylla.

Medicinal plants are the main source of active chemical constituents responsible for curing or mitigating various ailments. To discover new, safe, and effective drug candidates the isolation and screening of natural products are essential. In the current research work, lapachol was isolated from Fernandoa adenophylla, which was evaluated for anti-inflammatory effect followed by molecular docking. The isolated compound was tested for anti-inflammatory effects using in vitro (HRBC assay) and in vivo (xylene-induced ear edema) experimental models. Various concentrations of lapachol demonstrated anti-inflammatory effects with a percent potential of 77.96 at 100 µM. Different concentrations of Lapachol demonstrated a dose-dependent anti-edematous effect with a maximum percent effect of 77.9 % at a higher dose. The histopathological study revealed that the application of xylene led to a significant increase in ear thickness, along with clear signs of ear edema and infiltration of inflammatory cells, as well as epidermal hyperplasia of the dermis when compared to the control group. However, treatment with the investigated compound showed a significant reduction in ear thickness and pathological differences comparable to those observed in the group treated with diclofenac. Density functional theory calculations are accomplished to gain insight into structural and spectroscopic properties. Geometry optimization, FMO, and MEP analyses are performed. Overall, the molecular docking results indicate that lapachol has potential as a COX inhibitor by binding to the active sites of both COX-1 and COX-2 enzymes.

Intraocular medulloepithelioma: an unusual and challenging entity in paediatric population.

Intraocular medulloepithelioma is a rare, congenital tumour of the non-pigmented ciliary epithelium. It most frequently arises from the ciliary body but can also have its origin from the retina, iris and optic nerve. The age when lesion first appears is typically around 2-10 years. Nearly 50-60% of patients having this lesion may also have secondary features such as cataract and neovascular glaucoma. Those with extrascleral medulloepithelioma are at risk for metastasis. Systemic correlation of the tumour with pleuropulmonary blastoma/DICER1 gene is reported in the literature. Here, we report a case of a 15 years old boy with one year history of right eye proptosis and painful red right eye along with decreased vision for one week. He was assessed and operated for cataract elsewhere three years back. The ophthalmology team managed him for endophthalmitis with intravenous antibiotics, followed by 2 sessions of cryotherapy and finally an enucleation of right eye was performed due to severe pain and no vision in the involved eye. His left eye, general physical examination and systemic evaluation were normal. Histopathology revealed the diagnosis of 'malignant teratoid medulloepithelioma'. Therefore, evaluation of systemic associations for DICER1 gene mutations was performed by the oncology team. For high risk feature of scleral invasion on histopathology, he was treated with chemotherapy. Since the tumour is of rare occurrence; an international expert team with vast research experience in PPB/DICER1 associated tumours was also contacted. He was registered in International PPB/DICER1 registry where a detailed central radiology and pathology review was performed. Genetic counseling and surveillance plan was also suggested by the international registry.

A paradigmatic approach to the molecular descriptor computation for some antiviral drugs.

In theoretical chemistry, topological indices are commonly employed to model the physico-chemical properties of chemical compounds. Mathematicians frequently use Zagreb indices to calculate a chemical compound's strain energy, melting point, boiling temperature, distortion, and stability. The current global pandemic caused by the new SARS-CoV-2, also known as COVID-19, is a significant public health concern. Various therapy modalities are advised. The issue has become worse since there hasn't been enough counseling. Researchers are looking at compounds that might be used as SARS and MERS therapies based on earlier studies. In several quantitative structure-property-activity relationships (QSPR and QSAR) studies, a variety of physiochemical properties are successfully represented by topological indices, a sort of molecular descriptor that just specifies numerical values connected to a substance's molecular structure. This study investigates several irregularity-based topological indices for various antiviral medicines, depending on the degree of irregularity. In order to evaluate the effectiveness of the generated topological indices, a QSPR was also carried out using the indicated pharmaceuticals, the various topological indices, and the various physiochemical features of these antiviral medicines. The acquired results show a substantial association between the topological indices being studied by the curve-fitting approach and the physiochemical properties of possible antiviral medicines.