BMC Chemistry最新文献

{"title":"Sustainable analysis of COVID-19 Co-packaged paxlovid: exploring advanced sampling techniques and multivariate processing tools.","authors":"Shymaa S Soliman, Nisreen F Abo- Talib, Mohamed R Elghobashy, Mona A Abdel Rahman","doi":"10.1186/s13065-025-01567-2","DOIUrl":"10.1186/s13065-025-01567-2","url":null,"abstract":"<p><p>The drawbacks of random sampling not only hinder the development of more reliable and efficient methods but also weaken their accuracy, predictive abilities, and validity across several domains. During the current study, a pioneering statistical technique namely, Latin Hypercube Sampling (LHS) was integrated with different multivariate chemometric models namely; Partial Least Squares (PLS), Genetic Algorithm‑Partial Least Squares (GA-PLS), Artificial Neural Networks (ANN), and Multivariate Curve Resolution‑Alternating Least Squares (MCR-ALS). This integration aimed to achieve full data coverage and thereby enhance the predictive powers of these models. Being of clinical significance, Paxlovid^®, a newly co-packaged antiCOVID-19 drug containing ritonavir (RNV)-boosted nirmatrelvir (NMV), was utilized as a study subject to demonstrate the powerful potentials of LHS in enhancing models' robustness and predictive accuracy. The LHS technique was able to provide well-interpreted and informative samples by capturing essential variabilities across the input space without any increase in sample numbers. It was compared and outperformed the random sampling Monte Carlo technique. A comprehensive comparison between the developed models was held where the RMSEP was relatively reduced by 14.1%, 8.9%, 53.1%, and 34.6% for RNV and NMV, respectively using the ANN and MCR-ALS models. Various preprocessing techniques were employed to improve signal quality for PLS construction, yielding superior results (RMSEC of 0.19 for both RNV and NMV) compared to the original, unprocessed spectral data (RMSEC of 0.21 for both RNV and NMV). The Principal Component Analysis score plot was constructed, confirming the consistency of the dataset and the absence of systematic errors, enhancing confidence in the models' robustness. A new hybrid variable selection strategy (GA-ICOMP-PLS) was developed to enhance the robustness and parsimony of the GA-PLS model. Prediction error values of 0.15 and 0.14 were successfully achieved for RNV and NMV, respectively, indicating strong predictive power and generalization. Consistent with sustainability and eco-friendly goals, the current study pioneers the usage of green-blue-white alternatives to conventional analytical methods. A comprehensive assessment was conducted using the \"Sample Preparation Metric of Sustainability\", the \"Analytical Greenness metric for Sample Preparation\" and the \"Analytical Greenness metric\" alongside two solvent sustainability evaluation tools. These evaluations yielded promising results, with green quadrant classification and high scores of 5.89, 0.67, and 0.82 for each metric, respectively, as well as satisfactory t- and F-test values. Moreover, the models achieved outstanding results on the RGB12 metric and Blueness Applicability Grade Index, scoring 96.8% and 82.5, respectively, highlighting their broad applicability, high efficiency, and alignment with eco-friendly analytical practices.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"206"},"PeriodicalIF":4.3,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12243336/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607054","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":"Synthesis, reactions, antitumor and antimicrobial activity of new 5,6-dihydropyrrolo[2,1-a]isoquinoline chalcones.","authors":"Mohamed A Mohamed Teleb, Monica G Kamel, Madonna S Mikhail, Hamdi M Hassaneen, Ayman W Erian, Mirna T Helmy","doi":"10.1186/s13065-025-01557-4","DOIUrl":"10.1186/s13065-025-01557-4","url":null,"abstract":"<p><p>Stirring of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetonitrile 1 with thiophene-2-carbaldehyde 2 in absolute ethanol in the presence of hydrochloric acid yielded 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-3-(thiophen-2-yl)acrylonitrile hydrochloride 3. Refluxing of arylidene 3 with α-ketohydrazonoyl halides 4-7 in the presence of triethylamine in chloroform afforded dihydropyrrolo[2,1-a]isoquinolines 11-14. Claisen-Schmidt condensation of 11 with aryl aldehydes 15a-f or pyrazole aldehydes 17a-d in ethanol in the presence of sodium hydroxide solution produced chalcones 16a-f and 18a-d. Refluxing of chalcone 16f with hydrazine hydrate in ethanol afforded pyrazoline 19 which gave N-phenylcarbothioamide derivative 20 on stirring with phenyl isothiocyanate in dry ether. Also, refluxing of 19 with acetic anhydride or formic acid afforded acetyl-pyrazoline derivative 21 or formyl-pyrazoline derivative 22, respectively. Antitumor activity for some new synthesized compounds showed that compounds 16b and 16d had anticancer activities. Antimicrobial activities for the newly synthesized compounds revealed the most potent compounds 16c, 18b and 18d against E. coli, compounds 16b, 18b and 18d against B. mycoides, and compounds 16b, 16c and 18b against C. albicans. Moreover, compound 18b had the lowest MIC values against E. coli and B. mycoides, with MIC values of 40 and 60 µg/ml, respectively.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"204"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12239273/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144590101","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 novel one-pot microwave assisted green synthesis of pyridinyl-1,3,5-triazine-2,4-diamine hybrids as potent antimicrobial agents.","authors":"Omniya Sayed Zaky, Mohamed Hisham, Mohamed Abd-Elmonem, Ramadan Yahia, Laila Abdulmohsen Jaragh-Alhadad, Ramadan Ahmed Mekheimer, Gamal El-Din A Abuo-Rahma, Moustafa Sherief Moustafa, Manal Makboul Ebied, Kamal Usef Sadek","doi":"10.1186/s13065-025-01481-7","DOIUrl":"10.1186/s13065-025-01481-7","url":null,"abstract":"<p><p>A novel, green, and efficient microwave-assisted synthesis of pyridinyl-1,3,5-triazine-2,4-diamine hybrids was developed using a one-step, multi-component reaction involving 2-aminopyridine, cyanamide, and aromatic aldehydes/ketones or cyclic ketones under neat reaction conditions. This method offers a simple, high-yield, and environmentally friendly approach with excellent atom economy. In contrast to traditional, more hazardous methods, this process significantly reduces reaction time and complexity. In vitro antimicrobial evaluation revealed that most synthesized compounds exhibited no significant activity against Staphylococcus aureus, Escherichia coli, and Klebsiella pneumoniae, except compound 7b, which showed efficacy against Klebsiella pneumoniae (MIC = 100 µg/mL). Notably, compounds 6a, 6 g, 7b, and 8 displayed antibacterial activity against Proteus mirabilis, and compounds 6c, 7b, and 7c showed antifungal activity against Candida albicans. Docking simulations demonstrated favorable interactions of compounds 6a and 6 g with the urease enzyme, suggesting their potential as bacterial urease inhibitors. Molecular dynamics simulations of the 6 g-urease complex over 25 ns demonstrated stable ligand binding, minimal structural perturbations, and strong interactions with key active site residues, confirming the complex's stability and integrity. ADMET analysis confirmed favorable drug-like properties, including high gastrointestinal absorption and skin permeability, with some compounds displaying central nervous system activity. The Structure-Activity Relationship (SAR) analysis indicated that both triazine and pyridine moieties are critical for enhancing antibacterial properties, particularly through improved binding with the urease enzyme, with hydrophobic substituents and cyclohexyl groups further optimizing antimicrobial efficacy.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"200"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12231629/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564142","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":"D-optimal candexch algorithm-enhanced machine learning UV-spectrophotometry for five-analyte determination in novel anti-glaucoma formulations and ocular fluids: four-color sustainability framework with NQS assessment and UN-SDG integration.","authors":"Omkulthom Al Kamaly, Lateefa A Al-Khateeb, Michael K Halim, Noha S Katamesh, Galal Magdy, Ahmed Emad F Abbas","doi":"10.1186/s13065-025-01572-5","DOIUrl":"10.1186/s13065-025-01572-5","url":null,"abstract":"<p><p>The novel anti-glaucoma ophthalmic preparation containing latanoprost, netarsudil, and benzalkonium chloride has posed a significant challenge due to its complexity and the lack of environmentally sustainable quantification methods, with only a single published method available for its quantification that lacks environmental consideration. This study aims to address this crucial gap by presenting a novel and sustainable approach using machine learning-enhanced UV-spectrophotometric chemometric models for the concurrent quantification of latanoprost, netarsudil, benzalkonium chloride, and two related compounds in ophthalmic preparations and aqueous humour. A strategic multi-level, multi-factor experimental design creates a 25-mixture calibration set for four models (PLS, GA-PLS, PCR, and MCR-ALS). The key novelty was using the D-optimal design generated by MATLAB's candexch algorithm to construct a robust validation set, overcoming random data splitting limitations in machine learning chemometric methods and ensuring unbiased evaluation across concentrations. The optimized MCR-ALS model outperforms in predictive ability, with recovery percentages of 98-102%, low root mean square errors of calibration and prediction, favorable bias-corrected mean square error of prediction, relative root mean square error within acceptable limits, and adequate limits of detection for pharmaceutical analysis. The Greenness Index Spider Charts and the Green Solvents Selection Tool were applied to replace hazardous solvents. A total of seven advanced evaluation tools were employed to assess the method's greenness, blueness, violetness, and whiteness, highlighting its eco-friendly profile, practical relevance, and innovation potential. Additionally, the method's environmental and societal benefits were further validated using the Need, Quality, Sustainability (NQS) index. Overall, this machine learning-based framework contributes meaningfully to ten United Nations Sustainable Development Goals (UN-SDGs), underscoring its value for future-oriented pharmaceutical research.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"198"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12232207/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564259","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":"Modification of a flexoelectric perovskite type LaMnO₃ with APg-C₃N₄ for the removal of organic micropollutants: a synergy between tribo-catalysis and photo-illumination.","authors":"Ajibola Abiodun Bayode, Andrea Osti, Antonella Glisenti","doi":"10.1186/s13065-025-01578-z","DOIUrl":"10.1186/s13065-025-01578-z","url":null,"abstract":"","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"203"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12228162/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564261","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":"Virtual screening, optimization design, and synthesis analysis of novel benzofuran derivatives as pan-genotypic HCV NS5B polymerase inhibitors using molecular modeling.","authors":"Di Han, Yiwei Xue, Fang Zhao, Fengxiang Liu, Hongcheng Xia, Jiarui Lu, Meiting Wang, Taigang Liu, Shaoli Cui, Junqiang Zhao, Zongya Zhao, Qinghe Gao, Wei Cui, Yongtao Xu","doi":"10.1186/s13065-025-01575-2","DOIUrl":"10.1186/s13065-025-01575-2","url":null,"abstract":"<p><p>Hepatitis C virus (HCV) infection is a global health concern, with HCV exhibiting high variability across eight major genotypes and multiple subtypes. A series of benzofuran inhibitors have been proven to exhibit effective antiviral effects on HCV NS5B polymerase of multiple genotypes. Given the pan-genotypic inhibitory potential exhibited by such inhibitors, this study concentrates on the development of novel and effective pan-genotypic inhibitors against HCV NS5B polymerase. Through conducting virtual screening based on molecular structure similarity and docking, potential lead compounds ZINC103262402, ZINC215816615, and ZINC215876403 were identified. Molecular dynamics simulations and binding free energy calculations indicated that these compounds can stably bind to HCV NS5B polymerases of various genotypes. ADMET prediction revealed that ZINC215816615 and ZINC215876403 possess superior pharmacokinetic profiles. Further investigation into the binding mode of the benzofuran analogs with NS5B polymerase facilitated the design of new molecules, BFD-01 and BFD-02, through fragment growth. The groups of BFD-01 and BFD-02 extended on the basis of retaining the structure of the lead compound, enhancing hydrophobicity, and forming new hydrogen bonds to improve the binding ability. This research provides valuable insights for the development of novel pan-genotypic HCV NS5B polymerase inhibitors.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"199"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12232071/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564263","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":"Synthesis, characterization, molecular docking studies, and theoretical calculations of novel Ni (II), Cu (II), and Zn (II) complexes based on benzothiazole derivative.","authors":"Mohamed G Abd El-Nasser, Toka I Ismail","doi":"10.1186/s13065-025-01576-1","DOIUrl":"10.1186/s13065-025-01576-1","url":null,"abstract":"<p><p>Benzothiazole derivative (L) metal complexes with copper, nickel, and zinc have been synthesized. The structures of the prepared compounds were studied using various spectroscopic techniques, including ¹H NMR spectroscopy, magnetic measurements, thermogravimetric analysis (TGA), electronic spectroscopy, and molar conductance. These techniques were employed to examine and validate the structures of the synthesized compounds. The copper and zinc complexes exhibit octahedral geometries, while the nickel complex adopts a distorted square planar geometry. The nonlinear optical (NLO) properties, geometrical optimization, and electronic transitions were theoretically investigated using the B3LYP time-dependent density functional theory (TD-DFT) with PCM (DMF as solvent). The LANL2DZ basis set was used for the metal ions, while the 6-311G** basis set was applied to carbon, hydrogen, and heteroatoms. The electronic configurations and natural charge populations were determined and reported using natural bond orbital (NBO) analysis. Global chemical reactivity descriptors were evaluated using the relatively small energy gap between the highest occupied Molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), indicating the presence of intramolecular charge transfer (ICT) within the Zn²⁺, Cu²⁺, and Ni²⁺ complexes. The complexes exhibited intriguing optical properties, as suggested by their anisotropy of polarizability (α) and first-order hyperpolarizability (β) values. Furthermore, molecular docking studies revealed effective binding of the synthesized complexes to target proteins, including NI63 (Human Coronavirus), 1HK7 (Breast Cancer Protein), 6WTT (SARS-CoV-2), and 1ACL (Alzheimer's Disease Protein).</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"202"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12228175/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564262","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":"Efficient mechanochemical synthesis of new fluorinated Schiff bases: a solvent-free, alternative to conventional method with mercury adsorption properties.","authors":"Mirza T Baig, Mariam T Sayed, Reem Aledamat, Sumyah Hassan, Alaa AlReyashi, Naheed Sidiq, Siham Y Al-Qaradawi, Mohamed F Mady","doi":"10.1186/s13065-025-01552-9","DOIUrl":"10.1186/s13065-025-01552-9","url":null,"abstract":"<p><p>The development of sustainable synthetic techniques is of critical importance in modern chemistry. This paper describes a mechanochemical approach to the synthesis of novel fluorinated Schiff bases via ball milling, which provides a fast, high-yield, and green alternative to conventional reflux methods. The synthesized fluorinated Schiff bases are evaluated for their adsorption capacity and efficiency in mercury removal and compared to assess their performance, demonstrating that ball milling produced compounds with comparable physical attributes to those produced via traditional solvent-based procedures. However, ball milling considerably shortened reaction time, with some reactions taking less than 5 min, and enhanced yields, reaching up to 92%, which is significantly higher than that achieved by conventional methods. The molecular structure of the synthesised Schiff bases is validated using analytical and spectroscopic techniques, including ¹H, ¹³C NMR and mass spectroscopy, with chemical shifts confirming the expected structures. Furthermore, the thermal stability of the synthesized Schiff bases is validated up to around 250 °C, demonstrating their robustness and suitability for various applications. Given their well-established chelating properties, the selected Schiff bases (M6-M9) are studied for mercury adsorption. Structural variations, such as hydroxyl and carbonyl functionalities, are anticipated to enhance mercury binding, making these compounds potential candidates for environmental remediation. Notably, this research presents the first investigation of these specific fluorinated Schiff bases for mercury chelation, demonstrating notable adsorption for mercury and highlighting their potential in heavy metal remediation.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"201"},"PeriodicalIF":4.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12231667/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144564260","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":"Green HPLC strategy for quantification of carvedilol and hydrochlorothiazide in cardiac medications with in-vitro dissolution kinetics and impurity profiling.","authors":"Mona Nabil, Dina A Ahmed, Samah S Abbas, Hayam M Lotfy, Hoda M Marzouk","doi":"10.1186/s13065-025-01559-2","DOIUrl":"10.1186/s13065-025-01559-2","url":null,"abstract":"<p><p>The introduction of new pharmaceutical formulations necessitates the development of a trustworthy analytical approach capable of quantifying active ingredients in various quality control procedures. A fixed dosage combination of carvedilol (CAR) and hydrochlorothiazide (HCT) has been introduced to treat hypertension with potential recommendation for diabetic patients. Ahigh-performance liquid chromatographic methodology, designed to be ecologically sustainable while maintaining high precision and accuracy, was established. This approach can simultaneously determine both drugs in their pure forms, and dosage form, along with separation and quantification of potential hydrochlorothiazide related impurities; salamide (DSA) and chlorothiazide (CT). Successful separation was performed using YMC^®Triart-Phenyl analytical column via gradient elution employing 0.1% formic acid alongside ethanol at a flow rate of 1.0 mL/min, coupled with photodiode array detection at 254.0 nm. Linearity was obtained across the concentration ranges of 0.1 to 100.0 µg/mL for HCT and CAR and 0.05 to 10.0 µg/mL for DSA and CT. The suggested chromatographic methodology can estimate HCT and CAR in different real samples. Additionally, it facilitates the concurrent monitoring of their dissolution profiles. The studied method's performance was validated in adherence to the guidelines set by the International Conference on Harmonization (ICH). Moreover, its ecological sustainability as well as applicability profile was further affirmed via diverse greenness, blueness, and whiteness assessment tools and compared among official and other reported procedures. In addition, the recently introduced Carbon Footprint Reduction Index tool has been implemented to assess the suggested method with an emphasis on estimating CO₂ emissions. In general, the suggested methodology proves to be effective for conducting the quality control examination of raw forms and commercially accessible preparations.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"187"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12224793/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558689","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":"Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design.","authors":"Mohammad Shaheer, Naveen Garg, Ana Aftab, Himanshu, Iram Jan, Shakeel Alvi, Akhilesh Kumar, Nazia Siddiqui, Saleem Javed, P Divya, Mudassar Shahid","doi":"10.1186/s13065-025-01562-7","DOIUrl":"10.1186/s13065-025-01562-7","url":null,"abstract":"<p><p>5-Bromo-2-Hydroxybenzaldehyde or 5-Bromosalicylaldehyde has been thoroughly scrutinized both experimentally and theoretically. To perform its theoretical calculations, we have used the DFT (Density Function Theory) approach and the most suitable basis set 6-311 + + G(d, p) was implied for its optimisation. As a result, the optimised structure and its output file served the basis for other calculations which includes the study of different vibrations in a molecule (O-H, C-H, C-C, C = O) that are responsible for its stabilization. The electron density maps (MEP, ELF) with the specialized colour gradients were plotted and examined to explore the distribution of electrons within the molecule. UV-Visible studies were carried out in different solvents to analyse its absorbance and the effect of solvent on its wavelength. Electron transfers associated with the band gaps of FMO's were inspected for the evaluation of its Ionization Energy, Electron Gain Enthalpy, Electrophilicity index etc. The variation of its thermodynamic properties with the temperature was studied to find out the reaction feasibility and direction of equilibrium. The type and strength of bonding present in it (RDG) was also surveyed. The hybridisation and deviation in the hybridised orbitals and angles (NBO) were examined to analyse the chemical stability of the taken molecule. After that, we delved into exploring the nature of different type of attacking sites (Fukui Function) i.e., neutral, electrophilic and nucleophilic along with hyperconjugation (NBO) present in the molecule. To dig deep into other properties like its skin permeability, bioavailability etc., its derivatives were also examined for Drug Likeness. Molecular docking and molecular dynamics simulations were also executed for the study of interactions between the molecule and different proteins. All the above-mentioned studies have shown comparable results with the experimental calculations, making the molecule suitable for the implication in pharmaceutical drug synthesis.</p>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":"19 1","pages":"197"},"PeriodicalIF":4.3,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12231669/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558744","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}