BMC Chemistry最新文献

{"title":"Mechanical and chemical characterization of biochar-reinforced polystyrene composites","authors":"Adewale George Adeniyi,&nbsp;Sulyman A. Abdulkareem,&nbsp;Ebuka Chizitere Emenike,&nbsp;Ashraf M.M. Abdelbacki,&nbsp;Mubarak A. Amoloye,&nbsp;Kingsley O. Iwuozor,&nbsp;Abdelrahman O. Ezzat,&nbsp;Favour O. Eleregbe,&nbsp;Ifeoluwa Peter Oyekunle","doi":"10.1186/s13065-024-01365-2","DOIUrl":"10.1186/s13065-024-01365-2","url":null,"abstract":"<div><p>This study investigates the chemical interactions and mechanical characteristics of composites made of polystyrene reinforced with biochar. Polystyrene-based resin (PBR) was combined with plantain peel-derived biochar in different weight ratios (10%, 20%, 30%, and 40%). The Brinell hardness test, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy (EDS) were used to evaluate the properties of the composites. The results of the hardness test showed a non-monotonic pattern, with hardness first decreasing at low biochar loadings (10% and 20%), then significantly increasing at 30% biochar. At 40% biochar, the hardness then somewhat dropped, indicating that around 30% filler is the optimal biochar level for hardness. As the biochar loading increased, FTIR measurement showed that hydroxyl groups (-OH) were introduced and that the intensity of carbonyl groups (C = O) increased. According to SEM analysis, a uniform surface was found at lower biochar loadings, but at larger biochar contents, the surface became irregular and rough. In addition to providing insights into the chemical interactions at the interface between the biochar and the polymer matrix, these findings demonstrate the possibility of incorporating biochar to alter the mechanical properties of PBR.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01365-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844995","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":"Identification of phytomolecules as isoform and mutation specific PI3K-α inhibitor for protection against breast cancer using e-pharmacophore modeling and molecular dynamics simulations","authors":"Ajay Mili,&nbsp;Sumit Birangal,&nbsp;Jyothi Giridhar,&nbsp;Krishnadas Nandakumar,&nbsp;Richard Lobo","doi":"10.1186/s13065-024-01317-w","DOIUrl":"10.1186/s13065-024-01317-w","url":null,"abstract":"<div><p>PI3K-α mutation plays a critical role in cancer development, notably in breast cancer, particularly within HR + /HER2- subtypes. These mutations drive tumor growth and survival by activating the PI3K/AKT/mTOR pathway, which is essential for cell proliferation and survival. Our research aimed to identify natural compounds that can inhibit mutant and specific isoforms of PI3K-α to prevent tumor progression. e-Pharmacophore model was generated using Receptor-Ligand complex using the Inavolisib drug (PDB:8EXV) and phase screening was performed using the Molport database of natural compounds. Through molecular docking studies we identified seven promising compounds for further molecular dynamics simulations. Among these, three compounds—STOCK1N-85097, STOCK1N-85998, and STOCK1N-86060—showed significant stability and interaction with PI3K-α. These compounds demonstrated favorable results in several parameters, including RMSD, RMSF, Rg, SASA, PCA, FEL, and total energy evaluations. Therefore, these compounds are projected to function as PI3K-α inhibitors and because of its natural origin it can possess fewer side effects than the conventional medicine, which should be validated by proper in vivo and in vitro models.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01317-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844992","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":"Changes in physico-chemical and functional properties of liquid egg white by ohmic heating process","authors":"M. Balakrishnan,&nbsp;A. Lilly Prasanna,&nbsp;A. Ramalakshmi,&nbsp;V. Vishnu Priya,&nbsp;P. Preetha,&nbsp;K. Thangavel","doi":"10.1186/s13065-024-01336-7","DOIUrl":"10.1186/s13065-024-01336-7","url":null,"abstract":"<div><p>In the present study, ohmic heating system was developed for the pasteurization of liquid egg white. A batch reactor system was designed with a capacity of 100 ml and operated at varied gradients of voltage (20, 15, 10 V/cm), frequencies (10, 55, 100 Hz), holding times (1, 2.5, 4 min) at two different waveforms (sine and square). The treated liquid egg white was evaluated for validation parameters viz<i>.,</i> heating rate, turbidity, soluble protein content, foaming capacity, and foaming stability. The viscosity of ohmically treated egg white was observed by subjecting the egg white to the shear rate ranges from 0.167 to 68 (s⁻¹) where the viscosity decreased as the shear rate increased. The ohmic heating process variables were optimized using the Box-Behnken design and had a significant effect (P &lt; 0.005) on the responses. The optimized parameters 17.93 V/cm voltage gradient, 10 Hz frequency, and 1.6 min holding time for sine waveform resulted in 19.6 °C/min heating rate, 0.01 turbidity, 98.35% soluble protein, 405.68% foaming capacity, and 31.84% foaming stability with the highest desirability of 78% of liquid egg white. The model developed from the dataset of this design can be used for predicting the responses within the limits of process variables.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01336-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844993","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":"Self-assembly of ZnO-Biochar/Kaolinite/Chitosan/GO with 1D/2D/3D heterojunctions for enhanced removal of estrogens and triclosan in water","authors":"Ajibola A. Bayode,&nbsp;Samson. O. Akpotu,&nbsp;Martins O. Omorogie,&nbsp;Eny Maria Vieira,&nbsp;Emmanuel I. Unuabonah","doi":"10.1186/s13065-024-01359-0","DOIUrl":"10.1186/s13065-024-01359-0","url":null,"abstract":"<div><p>This Study focuses on the preparation of sustainable and efficient Chitosan catalyst for the removal of three organic pollutants, 17β-Estradiol (E2), 17α-ethynyl estradiol (EE2) and triclosan (TCS) from water. The prepared nanocomposites were characterized by different techniques which confirmed the presence of the key components Chitosan, <i>Carica Papaya</i> seed and Kaolinite. The optical characterization proved the nanocomposite is photoactive with a band gap of 1.81 eV and 1.77 eV for Chitosan/kaolinite biochar (CS/KBC) and Chitosan/kaolinite biochar/GO (CS/KBC/GO) respectively, confirming the ability of the nanocomposite to be active in the visible light region of the spectrum. The degradation experiment using CS/KBC/GO was observed better with 100% removal for 5 mg/L E2 and EE2 over 60 min and 97.8% over 120 min for 10 mg/L TCS at optimum conditions (pH 3 for E2, and EE2 and pH 7). It was observed that the superoxide radical played a major role in the degradation of the contaminants. Furthermore, the CS/KBC/GO was efficient over four cycles without any decrease in performance, which rules out the question of catalyst deactivation proving the sustainability of the catalyst. The toxicity test shows that the water is safe as it does not harm <i>cerio daphnia silvestrii</i> organism.; CS/KBC/GO efficiently removed the micropollutants from real-life waste samples and the performance was very good with a slight decrease in performance for the wastewater due to the complex matrix of the water sample that competes for the active site.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01359-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845004","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":"Molecular modeling, synthesis and biological evaluation of caffeic acid based Dihydrofolate reductase inhibitors","authors":"Renu Sehrawat,&nbsp;Ritu Pasrija,&nbsp;Priyanka Rathee,&nbsp;Deepika Kumari,&nbsp;Anurag Khatkar","doi":"10.1186/s13065-024-01355-4","DOIUrl":"10.1186/s13065-024-01355-4","url":null,"abstract":"<div><p><i>Dihydrofolate reductase</i> (DHFR) is an enzyme that plays a crucial role in folate metabolism, which is essential for cell growth and division. DHFR has been identified as a molecular target for numerous diseases due to its significance in various biological processes. DHFR inhibitors can disrupt folate metabolism by inhibiting DHFR, leading to the inhibition of cell growth. So, a series of caffeic acid derivatives were designed, synthesized, characterized and evaluated for their in vitro ability to inhibit DHFR, as well as their antimicrobial and anticancer properties. Among all synthesized compounds, compound CE11 exhibited the highest DHFR inhibitory activity, with an IC₅₀ value of 0.048 µM, which is approximately four times more potent than methotrexate. Compound CE11 exhibited similar docking performance to methotrexate, binding to the same site and engaging key residues such as Glh30, Phe31, Phe34, and Ser59. It also fit snugly in the hydrophobic pocket of modeled protein. Moreover, substantial hydrophobic interactions were noted between the ligand and the hydrophobic amino acid residues of DHFR. This effectively secured the derivative within the restricted substrate cavity. Furthermore, compound CE11 demonstrated a significant anticancer activity against MCF-7 breast cancer cell line, with an IC₅₀ value of 5.37 ± 0.16 µM. Compounds CE3 and CE15 displayed better antibacterial activity compared to trimethoprim and comparable to ampicillin against the gram-positive bacteria <i>S. aureus</i>. Moreover, compounds CE3 and CE15 have shown better antibacterial activity than standard trimethoprim, ampicillin and tetracycline against the gram-negative bacteria, particularly <i>P. aeruginosa</i> and <i>E. coli</i>. Molecular docking analysis of CE3 revealed that it firmly entrapped into the active site of enzyme through hydrophobic interaction with hydrophobic residues. Additionally, it forms hydrogen bonds with important amino acid residues Ala7, Asn18, and Thr121 with excellent docking score and binding energy (-9.9, -71.77 kcal/mol). These interactions might be contributed to the significant DHFR inhibition and antimicrobial activity. The generated model holds potential value in facilitating the development of a novel category of DHFR inhibitors as anticancer and antimicrobial agents.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01355-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844991","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":"Synergistic enhancing of micellization and thermodynamic properties of some Gemini cationic surfactants related to benzo[d]thiazol-3-ium bromide","authors":"Farid I. El-Dossoki,&nbsp;Mohamed A. Migahed,&nbsp;Mahmoud M. Gouda,&nbsp;Samir A. Abd El-Maksoud","doi":"10.1186/s13065-024-01334-9","DOIUrl":"10.1186/s13065-024-01334-9","url":null,"abstract":"<div><p>Herrin, three Gemini cationic surfactants related to benzo[d]thiazol-3-ium bromide with variable hydrocarbon chain lengths (TBC n = 6, 12, and 18) were synthesized successfully and confirmed by using IR and ¹HNMR spectroscopies. Critical micelle concentration and different thermodynamic properties of all surfactants under study were measured using conductivity, density, molal volume, and refractive index techniques. The Critical micelle concentration of TBC 6, TBC 12, and TBC 18 surfactants measured from the different techniques shows an acceptable agreement. The molecular weight of the investigated surfactants was decreased with the order: TBC 18 &gt; TBC 12 &gt; TBC 6. An increase in the magnitudes of the association constant, Gibbs free energy of micellization, molar refraction, polarizability, and binding constant proved the effect of hydrocarbon chain length on increasing surfactant’s micellization as follows: TBC 18 &lt; TBC 12 &lt; TBC 6. The enhancement in surfactant properties was also indicated under the effect of different concentrations of inorganic salts (NaI, NaBr, NaCl, MnCl₂, CuCl_2, and CoCl₂). This effect was measured using conductivity and refractive index measurements. Different salts were indicated to adsorb on head groups of micelles, leading to an increase in the degree of ionization of the surfactant solution and improved aggregation of the surfactant at lower concentrations. The increase in the negative value of Gibbs free energy of association in the presence of salts proved an increase in the stability of micelles formed in a 15% DMSO-water solvent at 298.15 K.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01334-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798339","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":"Exploring green solvent systems and enhanced solubility of xanthone in triglyceride-based tricaprin-tricaprylin mixtures with thermodynamic insights","authors":"Hua Liu,&nbsp;Johnson Stanslas,&nbsp;Jiaoyan Ren,&nbsp;Norhidayah Binti Suleiman,&nbsp;Gun Hean Chong","doi":"10.1186/s13065-024-01329-6","DOIUrl":"10.1186/s13065-024-01329-6","url":null,"abstract":"<div><p>This study explores the use of green solvent systems by investigating the solubility and thermodynamic properties of xanthone (1) in triglyceride-based tricaprin (2) and tricaprylin (3) mixtures, aiming to replace traditional organic solvents. The solubility profile exhibited a concave trend, and the highest solubility was observed at a solute-free fraction (<i>x</i>₂) of 0.36. The solubility exponentially increased with increasing temperature in the range from 30 °C to 75 °C. The solubility data were effectively correlated using the local composition-regular solution theory (LC-RST) model and achieved an ARDln value of 4.8 × 10^–3. The model indicated strong interactions between tricaprin and tricaprylin, followed by interactions between tricaprylin and xanthone and between tricaprin and xanthone. The dissolution process of xanthone was primarily enthalpy driven. Based on the structural analysis, xanthone maintained its molecular structure after dissolution in tricaprin and tricaprylin; however, changes in crystallinity levels were observed. These findings provide insights into the use of triglycerides as solvents to improve the solubility and bioaccessibility of hydrophobic compounds such as xanthone.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01329-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778464","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":"Development of an HPLC–UV method for quantification of posaconazole in low-volume plasma samples: design of experiments and machine learning models","authors":"Fereshteh Bayat,&nbsp;Ali Hashemi Baghi,&nbsp;Zahra Abbasian,&nbsp;Simin Dadashzadeh,&nbsp;Reza Aboofazeli,&nbsp;Azadeh Haeri","doi":"10.1186/s13065-024-01349-2","DOIUrl":"10.1186/s13065-024-01349-2","url":null,"abstract":"<div><p>Posaconazole (PCZ) is a triazole antifungal agent with a broad-spectrum activity. Our research aims to present a novel approach by combining a 2-level fractional factorial design and machine learning to optimize both chromatography and extraction experiments, allowing for the development of a rapid method with a low limit of quantification (LOQ) in low-volume plasma samples. The PCZ retention time at the optimized condition (organic phase 58%, methanol 6%, mobile pH = 7, column temperature: 39 °C, and flow rate of 1.2 mL/min) was found to be 8.2 ± 0.2 min, and the recovery of the PCZ at the optimized extraction condition (500 µL extraction solvent, NaCl 10% w/v, plasma pH = 11, extraction time = 10 min, and centrifuge time = 1 min) was calculated above 98%. The results of machine learning models were in line with the results of experimental design. Method validation was performed according to ICH guideline. The method was linear in the range of 50–2000 ng/mL and LOQ was found to be 50 ng/mL. Additionally, the validated method was applied to analyze PCZ nanomicelles and conduct pharmacokinetic studies on rats. Half-life (t_1/2), mean residence time (MRT), and the area under the drug concentration–time curve (AUC) were found to be 7.1 ± 0.6 h, 10.5 ± 0.9 h, and 1725.7 ± 44.1 ng × h/mL, respectively.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01349-2","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762029","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":"Decoding the synergy: unveiling gradient boosting regression model for multivariate quantitation of pioglitazone, alogliptin and glimepiride in pure and tablet dosage forms","authors":"Mahmoud M. Elkhoudary,&nbsp;Aya A. Marie,&nbsp;Sherin F. Hammad,&nbsp;Mohamed M. Salim,&nbsp;Amira H. Kamal","doi":"10.1186/s13065-024-01351-8","DOIUrl":"10.1186/s13065-024-01351-8","url":null,"abstract":"<div><p>This study represents a comparison among the performances of four multivariate procedures: partial least square (PLS) and artificial neural networks (ANN) in addition to support vector regression (SVR) and extreme gradient boosting (XG Boost) algorithm for the determination of the anti-diabetic mixture of pioglitazone (PIO), alogliptin (ALG) and glimepiride (GLM) in pharmaceutical formulations with aid of UV spectrometry. Key wavelengths were selected using knowledge-based variable selection and various preprocessing methods (e.g., mean centering, orthogonal scatter correction, and principal component analysis) to minimize noise and improve model precision. XG Boost effectively enhanced computing speed and accuracy by focusing on specific spectral features rather than the entire spectrum, demonstrating its advantages in resolving complex, overlapping spectral data. The independent test results of different models demonstrated that XG Boost outperformed other methods. XG Boost achieved the lowest root mean squared error of prediction (RMSEP) and standard deviation (SD) values across all compounds, indicating minimal prediction error and variability. For PIO, XG Boost recorded an RMSEP of 0.100 and SD of 0.369, significantly better than PLS and ANN. For ALG, XG Boost showed near-perfect performance with an RMSEP of 0.001 and SD of 0.005, outperforming SVR and PLS, which had higher error rates. In the case of GLM, XG Boost also excelled with an RMSEP of 0.001 and SD of 0.018, demonstrating superior precision compared to the much higher errors seen in PLS and ANN. These results highlight XG Boost’s exceptional ability to handle complex, overlapping spectral data, making it the most reliable and accurate model in this study.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01351-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754287","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":"Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors","authors":"Mohamed A. Kotb,&nbsp;Islam Ahmed Abdelmawgood,&nbsp;Ibrahim M. Ibrahim","doi":"10.1186/s13065-024-01350-9","DOIUrl":"10.1186/s13065-024-01350-9","url":null,"abstract":"<div><p>Breast cancer remains a leading cause of mortality among women worldwide. Our current research focuses on identifying effective therapeutic agents by targeting the human aromatase enzyme. Aromatase inhibitors (AIs) have been effective in treating postmenopausal breast cancer but face challenges such as drug resistance and long-term side effects like cognitive decline and osteoporosis. Natural products, especially from marine organisms, are emerging as potential sources for new drug candidates due to their structural diversity and pharmacological properties. This study aims to discover marine natural products capable of inhibiting human aromatase by combining ligand-based and structure-based pharmacophore models for virtual screening against the Comprehensive Marine Natural Products Database. From the initial virtual screening of more than 31,000 compounds, 1,385 marine natural products were identified as possible candidates. Following initial molecular docking analysis, only four compounds managed to pass the criteria this research has introduced to confirm strong binding affinity to aromatase. All four compounds yielded acceptable binding affinities, with CMPND 27987 having the highest −10.1 kcal/mol. All four hits were subjected to molecular dynamics, and CMPND 27987 was further confirmed to be the most stable at the protein’s active site, with an MM-GBSA free binding energy of −27.75 kcal/mol. Our in silico studies indicate that CMPND 27987 interacts effectively within the binding site of the human aromatase, maintaining high affinity and stability. Based on these findings, we propose that CMPND 27987 could hold significant potential for further lead optimization and drug development.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"18 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01350-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714280","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}