BMC ChemistryPub Date : 2025-01-09DOI: 10.1186/s13065-024-01364-3
Amal B. Ahmed, Maha M. Abdelrahman, Fadwa H. Edrees
{"title":"Eco-sustainable chromatographic method for the determination of favipiravir and nitazoxanide for COVID-19: application to human plasma","authors":"Amal B. Ahmed, Maha M. Abdelrahman, Fadwa H. Edrees","doi":"10.1186/s13065-024-01364-3","DOIUrl":"10.1186/s13065-024-01364-3","url":null,"abstract":"<div><p>Coronavirus disease 2019 (COVID-19), an extremely contagious illness, has posed enormous challenges to healthcare systems around the world. Although the evidence on COVID-19 management is growing, antiviral medication is still the first line of treatment. Therefore, it is critical that effective, safe, and tolerable antivirals be available to treat early COVID-19 and stop its progression. Recently, favipiravir (FAV) has received FDA approval as safe and effective antiviral medication for COVID-19 management. Nitazoxanide (NTZ) also possesses antiviral and immunomodulating activities. Moreover, FAV and NTZ in combination are clinically used in COVID-19 treatment with reported safety, synergistic antiviral and immunomodulating effects. Despite the availability of various clinical studies on both FAV and NTZ, no existing analytical application for the simultaneous estimation of FAV and NTZ exists. As a result, the current work goal is to establish a green HPLC method for their analysis and implementation to human plasma. The developed method utilizes isocratic elution with 0.1% aqueous formic acid: ethanol (55:45, v/v) and dantrolene as internal standard. The bioanalytical validation parameters passed the FDA acceptance criteria. NEMI, eco scale, AGREE and ComplexGAPI approaches were used for qualitative and quantitative evaluation of the method’s greenness.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01364-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142938929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-08DOI: 10.1186/s13065-024-01358-1
Mohamed. Rizk, Maha Mahmoud Abou El-Alamin, Ola Abd Elkhalek, Hassan A. M. Hendawy
{"title":"Electrochemical study of anti-platelets tirofiban HCl in dosage form using nanomaterials modified sensors: developed and green assessed by eco-scale and complex-GAPI approach","authors":"Mohamed. Rizk, Maha Mahmoud Abou El-Alamin, Ola Abd Elkhalek, Hassan A. M. Hendawy","doi":"10.1186/s13065-024-01358-1","DOIUrl":"10.1186/s13065-024-01358-1","url":null,"abstract":"<div><p>Tirofiban hydrochloride is used to inhibit platelet aggregation, which has a significant impact on the treatment of congestive heart failure the most common cause of death according to WHO. Therefore, its quantification in pharmaceutical dosage form is critical. In this work, an electrochemical method for the determination of tirofiban HCl in pharmaceutical dosage form was developed and validated. Carbon paste electrode modified with multi-walled carbon nanotubes (MWCNT) was utilized to examine the electrochemical response of tirofiban hydrochloride. Scanning electron microscopy and Energy-dispersive X-ray analysis was used to investigate the morphology of this electrode. A linear response was obtained within the range of (27.00–745.00 ng/mL) (5.4 × 10<sup>–5</sup> M–1.5 × 10<sup>−3</sup> M) with a correlation coefficient of 0.9995, and a detection limit of 15.50 ng<i>/</i>mL (3.1 × 10<sup>–5</sup> M). The greenness profile of the method was assessed utilizing the eco-scale and the green analytical procedure Index.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01358-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142939044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Novel ecofriendly spectrophotometric methods for the determination of six dihydropyridines calcium channel blockers through derivatization with sulfophtalein dye: application to tablet analysis","authors":"Mariana Horyn, Liubomyr Kryskiw, Tetyana Kucher, Nadiya Zarivna, Olha Poliak, Liliya Logoyda","doi":"10.1186/s13065-024-01378-x","DOIUrl":"10.1186/s13065-024-01378-x","url":null,"abstract":"<div><p>Novel, «green» and simple visible spectrophotometric procedures for the determination of six dihydropyridines CCBs (amlodipine besylate (AML), lacidipine (LAC), levamlodipine besylate (LAML<b>)</b>, nifedipine (NIF), nimodipine (NIM) and nitrendipine (NIT)) through derivatization with the sulfophthalein dye bromophenol blue (BPB) have been developed. The optimal parameters for CCBs spectrophotometric analysis via complex formation using BPB were as follows: detection wavelength—596 nm, reaction time—5 min, ratio of reacting components—1:1, operating temperature—25 ± 2 °C. The concentration was linearly proportional to absorbance values in the range of 3.40—17.00 μg/mL (AML), 1.14—9.11 μg/mL (LAC), 1.14—9.08 μg/mL (LAML), 4.16—12.40 μg/mL (NIF), 0.84—5.86 μg/mL (NIM), 6.52—19.60 μg/mL (NIT). The developed methods are colorimetric and therefore does not require a UV instrument to quantify these drugs. The proposed approach was more efficient in terms of time reliability, sensitivity and «greenness» than other recorded spectrophotometric methods and can be easily implemented for routine pharmaceutical analysis.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01378-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142938987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-07DOI: 10.1186/s13065-024-01366-1
Rehab M. Abdelfatah, Esraa H. Abdelmomen, Eglal A. Abdelaleem, Refaat H. Abdelmoety, Aml A. Emam
{"title":"A newly developed high-performance thin layer chromatographic method for determination of remdesivir, favipiravir and dexamethasone, in spiked human plasma: comparison with the published methods","authors":"Rehab M. Abdelfatah, Esraa H. Abdelmomen, Eglal A. Abdelaleem, Refaat H. Abdelmoety, Aml A. Emam","doi":"10.1186/s13065-024-01366-1","DOIUrl":"10.1186/s13065-024-01366-1","url":null,"abstract":"<div><p>Co-administration of COVID-19 RNA polymerase inhibitors, remdesivir and favipiravir, has synergistic benefits. Together they reduce viral load and inflammation more effectively than either drug used alone. Corticosteroids like dexamethasone are used alongside antivirals in multidrug combination regimens. A new HPTLC method was utilized to isolate and quantitatively determine the three medicines of the COVID-19 therapeutic protocol, remdesivir, favipiravir and dexamethasone, using the anticoagulant apixaban as an internal standard in human plasma. The mobile phase system used a solvent mixture of ethyl acetate, hexane, and acetic acid (9:1:0.3, by volume). At 254 nm, well-resolved spots with Rf values of 0.3 for remdesivir, 0.64 for dexamethasone, and 0.77 for favipiravir have been observed. To ensure compliance with FDA regulations, a validation study was conducted. Quantitation limits as low as 0.1 µg/band have been achieved with remdesivir and dexamethasone, and 0.2 µg/band with favipiravir, demonstrating excellent sensitivities. From 97.07% to 102.77%, the drugs were recovered from human plasma that had been artificially spiked. The whiteness of the method has been assessed using RGB 12 algorithm and a percentage of whiteness of 95.6% has been obtained.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01366-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142938884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-06DOI: 10.1186/s13065-024-01368-z
Marwa T. Saad, Shereen A. Boltia, Taghreed A. Fattah, Hala E. Zaazaa
{"title":"Fabrication of promising competitive graphene nanocomposite transducer to determine Prucalopride succinate in pharmaceutical formulation and in spiked human biological fluids","authors":"Marwa T. Saad, Shereen A. Boltia, Taghreed A. Fattah, Hala E. Zaazaa","doi":"10.1186/s13065-024-01368-z","DOIUrl":"10.1186/s13065-024-01368-z","url":null,"abstract":"<div><p>The development of a newly fabricated ion-selective electrode (ISE) solid-contacted type for the determination of prucalopride succinate represents a significant advancement in analytical chemistry, particularly in the context of green chemistry principles. The optimization process involved numerous trials to ensure the selection of a cation exchanger and ionophore that offer high sensitivity and selectivity for prucalopride succinate. Through these optimization trials, sodium tetrakis was identified as the most suitable cation exchanger, while calix [8] arene demonstrated the highest affinity towards prucalopride succinate as the ionophore. This careful selection of components ensures accurate and specific detection of prucalopride succinate. To enhance the electroanalytical performance of the ISE, a graphene nanocomposite layer was developed as an ion-electron transducer between the carbon and synthetic polymeric membrane. This graphene-nanocomposite layer improves the overall performance of the ISE, providing a Nernstian slope of 57.249 mV per decade, which aligns with the recommendations of the International Union of Pure and Applied Chemistry (IUPAC). The integration of these components and the utilization of green chemistry principles in the design of the fabricated ISE enable rapid and accurate determination of prucalopride succinate. This innovative approach holds great potential for applications in pharmaceutical analysis and quality control, providing a more sustainable and efficient method for the analysis of prucalopride succinate.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01368-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142939174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-04DOI: 10.1186/s13065-024-01360-7
Amal Alkahlawy, Amany Gaffer
{"title":"Novel sustainable biodiesel production from low-grade oleic acid via esterification catalyzed by characterized crystalline ZrO2/Al2O3","authors":"Amal Alkahlawy, Amany Gaffer","doi":"10.1186/s13065-024-01360-7","DOIUrl":"10.1186/s13065-024-01360-7","url":null,"abstract":"<div><p>The depletion of fossil fuels and growing environmental concerns necessitate the exploration of renewable energy sources. Biodiesel, a promising alternative fuel derived from sustainable feedstock, has attracted considerable attention. This study investigates the catalytic esterification of oleic acid, a readily available fatty acid, with ethanol for biodiesel production using a novel heterogeneous catalyst, ZrO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub>. Crystalline ZrO<sub>2</sub>/Al2O<sub>3</sub> was successfully synthesized and characterized using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) surface area analysis, and Fourier-transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS) and temperature programmed desorption NH<sub>3</sub>-TPD to understand its structural and textural properties. The characterized ZrO<sub>2</sub>/Al<sub>2</sub>O<sub>3</sub> was then employed to catalyze the esterification reaction. The influence of reaction parameters, including temperature, alcohol-to-oleic acid molar ratio, and catalyst loading, was systematically evaluated. Under optimal conditions (70 °C, 10:1 alcohol-to-oleic acid molar ratio, and 4 wt% catalyst loading), a remarkable 90.5% conversion of oleic acid to biodiesel was achieved. Furthermore, the catalyst exhibited reusability, demonstrating its potential for sustainable biodiesel production from low-grade oleic acid feedstock.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01360-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-04DOI: 10.1186/s13065-024-01371-4
Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert
{"title":"Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity","authors":"Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert","doi":"10.1186/s13065-024-01371-4","DOIUrl":"10.1186/s13065-024-01371-4","url":null,"abstract":"<div><p>Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating. Since drug development is an extremely risky, costly and time-consuming process, the data obtained in this study will facilitate and guide future studies. It will also enable researchers to focus on the most promising compounds, providing an effective design strategy. Their pharmacological activity was carried out using computer-based computational techniques including DFT, molecular docking, ADMET analysis, biological targeting, and activity methods. The best binding sites of Desloratadine, Levocetirizine, Fexofenadine, CAPE, Quercetin, Melatonin, curcumin, Vitamin C ligands to Desmoglein 1, Human Histamine H1 receptor, IgE and IL13 protons were determined by molecular docking method and binding energy and interaction states were analyzed. Fexofenadine and Quercetin ligand showed the most effective binding affinity. Melatonin had the best Caco-2 permeability PPB values of Quercetin, CAPE and Curcumin were at optimal levels. On the OATP1B1 and OATP1B3 of curcumin and CAPE, Quercetin was found to have strong inhibition effects on BCRP. Melatonin and CAPE were found to have the highest inhibition values on CYP1A2, while CAPE had the highest inhibition values on CYP2C19 and CYP2C9. Vitamin C and Quercetin were found to be safer in terms of cardiac toxicity and mutagenic risks, while Desloratadine and Levocetirizine carried high risks of neurotoxicity and hematotoxicity, while CAPE was noted for its high enzyme inhibitory activities and low toxicity profiles, while the hERG blockade, DILI, and cytotoxicity values of other compounds pointed to various safety concerns. This study demonstrated the potential of machine learning methods in understanding and discovering H1 receptor blockers. The results obtained provide important clues in the development of important strategies in the clinical use of H1 receptor blockers. In the light of these data, CAPE and Quercetin are remarkable molecules.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01371-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-03DOI: 10.1186/s13065-024-01369-y
Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner
{"title":"Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study","authors":"Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner","doi":"10.1186/s13065-024-01369-y","DOIUrl":"10.1186/s13065-024-01369-y","url":null,"abstract":"<div><p>This study investigates the phenolic compounds (PC), volatile compounds (VC), and fatty acids (FA) of extra virgin olive oil (EVOO) derived from the Turkish olive variety “Sarı Ulak”, along with ADMET, DFT, molecular docking, and gene network analyses of significant molecules identified within the EVOO. Chromatographic methods (GC-FID, HPLC) were employed to characterize FA, PC, and VC profiles, while quality parameters, antioxidant activities (TAC, ABTS, DPPH) were assessed via spectrophotometry. The analysis revealed a complex composition of 40 volatile compounds, with estragole, 7-hydroxyheptene-1, and 3-methoxycinnamaldehyde as the primary components. Hydroxytyrosol, tyrosol, oleuropein, apigenin, ferulic acid, and vanillic acid emerged as main phenolic constituents, with hydroxytyrosol and apigenin exhibiting high bioavailability. Molecular docking highlighted oleuropein and pinoresinol as compounds with strong binding affinities, though only hydroxytyrosol, apigenin, and pinoresinol fully met Lipinski and other drug-likeness criteria. DFT analysis showed that oleuropein and pinoresinol have notable dipole moments, reflecting polar and asymmetrical structures. KEGG enrichment analysis further linked key molecules like oleuropein and apigenin with pathways related to lipid metabolism and atherosclerosis, underscoring their potential bioactivity and relevance in health-related applications.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01369-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BMC ChemistryPub Date : 2025-01-02DOI: 10.1186/s13065-024-01376-z
Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche
{"title":"Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins","authors":"Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche","doi":"10.1186/s13065-024-01376-z","DOIUrl":"10.1186/s13065-024-01376-z","url":null,"abstract":"<div><p>Mood disorders affect the daily lives of millions of people worldwide. The search for more efficient therapies for mood disorders remains an active field of research. In silico approaches can accelerate the search for inhibitors against protein targets related to mood disorders. Here, we developed the first model perturbation-theory machine learning model based on a multiplayer perceptron network (PTML-MLP) for the simultaneous prediction and design of virtual dual-target inhibitors against two proteins associated with mood disorders, namely norepinephrine and serotonin transporters (NET and SERT, respectively). The PTML-MLP model had an accuracy of around 80%. From a chemical point of view, the PTML-MLP model could accurately identify both single- and dual-target inhibitors present in the dataset used to build it. Through the application of the fragment-based topological design (FBTD) approach, the molecular descriptors (multi-label graph-based indices) present in the PTML-MLP model were physicochemically and structurally interpreted. Such interpretations enabled (a) the extraction of different molecular fragments with a positive influence on the enhancement of the dual-target activity and (b) the design of four new drug-like molecules by assembling (fusing and/or connecting) several suitable molecular fragments. The designed molecules were predicted by the PTML-MLP model to exhibit dual-target activity against the NET and SERT proteins. These predictions, together with the estimated druglikeness suggest that the designed molecules could be new promising chemotypes to be considered for future synthesis and biological experimentation in the context of treatments for mood disorders.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01376-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142912810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A computational approach to drug design for multiple sclerosis via QSPR modeling, chemical graph theory, and multi-criteria decision analysis","authors":"Fozia Bashir Farooq, Nazeran Idrees, Esha Noor, Nouf Abdulrahman Alqahtani, Muhammad Imran","doi":"10.1186/s13065-024-01374-1","DOIUrl":"10.1186/s13065-024-01374-1","url":null,"abstract":"<div><p>Multiple sclerosis (MS) is a complex autoimmune disease of the central nervous system with an unknown etiology. While disease-modifying therapies can slow progression, there is a need for more effective treatments. Quantitative structure-activity relationship (QSAR) modeling using topological indices derived from chemical graph theory is a promising approach to rationally design new drugs for MS. Using a linear regression approach, we create models for Quantitative Structure-Property Relations (QSPR), detecting correlations between properties such as enthalpy of vaporization, flash point, molar weight, polarizability, molar volume, and complexity with certain degree related topological indices. We used a dataset related to drugs for MS with known properties for training the model and also for validation. To prioritize the most promising drug candidates, we used multi-criteria decision making based on the predicted properties and topological indices, allowing for more informed decisions. The 12 drug candidates were prioritized using the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) and two Weighted Aggregated Sum Product Assessment (WASPAS) methods. The rankings obtained using TOPSIS, WASPAS methods showed a high level of agreement among the results. This framework can be broadly applied to rationally design new therapeutics for complex diseases.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01374-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142912809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}