Results in Chemistry最新文献

{"title":"Exploring the novel environmentally friendly highly hydrophobic TiO2 coating for enhanced anti-corrosion performance of steel in potential industrial applications","authors":"Haewon Byeon ,&nbsp;J. Sunil","doi":"10.1016/j.rechem.2025.102087","DOIUrl":"10.1016/j.rechem.2025.102087","url":null,"abstract":"<div><div>In this study, the structural and morphological properties and the corrosion resistance of mild steel (MS) plates were enhanced through the development of titanium dioxide (TiO₂) nanoparticles applied using the doctor blade coating method. X-ray diffraction (XRD) analysis, Rietveld refinement, and Fourier-transform infrared spectroscopy (FTIR) confirmed the successful synthesis of TiO₂ nanoparticles. The TiO₂ nanoparticles were bound to hydroxyl and carboxyl functional groups through electrostatic interactions. Field emission scanning electron microscopy (FESEM) images revealed the nanoparticles' minor agglomeration and spherical morphology. Additionally, particle size analysis showed a distribution range between 45 and 50 nm, with an average size of 48.56 nm. Surface wettability analysis demonstrated enhanced aqueous repellence of the MS plates after TiO₂ coating, particularly in NaCl, HCl, and KOH electrolytes. In addition, the TiO₂ nanoparticle coatings exhibited optimized nano-hardness values of 2.79 GPa, 1.51 GPa, and 2.89 GPa after electrochemical analysis, indicating an increase compared to the values measured before the electrochemical studies. The TiO₂-coated MS samples exhibited significantly improved corrosion resistance compared to bare MS samples under 1 M H₂SO₄, 3 M KOH, and 3.5 wt% NaCl electrolytes. Potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) results revealed that the TiO₂ coating achieved the lowest corrosion current density (1.7839 μA/cm²) and the highest protection efficiency (80.24 %) in NaCl electrolyte. Furthermore, EIS analysis indicated that the TiO₂ coating effectively impeded electrolyte penetration to the substrate, thereby providing superior corrosion resistance.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102087"},"PeriodicalIF":2.5,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Next-generation calcium oxide nanoparticles: A breakthrough in energy storage and humidity sensing","authors":"Asif Khan ,&nbsp;Syed Tasleem Hussain ,&nbsp;Abdul Naeem ,&nbsp;Ayesha Sadiqa ,&nbsp;Awais Ahmad ,&nbsp;Muhammad Aamir Ali Shehzada ,&nbsp;Munirah D. Albaqami","doi":"10.1016/j.rechem.2025.102073","DOIUrl":"10.1016/j.rechem.2025.102073","url":null,"abstract":"<div><div>Chemical precipitation method was applied to synthesize CaO nanoparticles. The synthesized nanoparticles were then characterized by using different analytical methods including X-ray Diffraction, Fourier Transform Infrared spectroscopy, Field Emission Scanning Electron Microscopy, X-ray photoelectron spectroscopy, UV–Visible spectroscopy, thermogravimetric analysis and nitrogen adsorption-desorption analysis. Average crystallite size determined from XRD was found to be 42 nm, whereas average particle size obtained from FESEM images was 163 nm. In the FTIR analysis, the observed bands at 2040 and 873 cm⁻¹, corresponding to Ca-OH and Ca<img>O stretching vibrations, confirmed the successful synthesis of CaO nanoparticles. XPS analysis confirmed that the sample was mainly composed of calcium [25.34 %], and oxygen [63.53 %]. TGA showed two significant weight losses, the former 9.81 % at 390–420 °C due to thermal decomposition of calcium hydroxide to calcium oxide and water and the later 18.98 % at 600–700 °C due to removal of chemical adsorbed water molecules and disintegration of the left over CaCO₃. Electrochemical performance such as supercapacitance and cyclic stability of the prepared sample were evaluated by studying different electrochemical factors like Cyclic Voltammetry, Galvanostatic Charge Discharge and Electrochemical Impedance Spectroscopy. Supercapacitance calculated from CV study was 23.45–72.22 F/g at different scan rates ranging from 2.5 to 100 mV/s, while supercapacitance values obtained from GCD study were 11.77 to 30.18 F.g⁻¹ at various current density ranges from 0.5 to 5 A.g⁻¹. Humidity sensor measurements were performed by determining changes in resistance of the sensing material applying LCR (Q) meter due to changes in humidity levels in a close chamber. Humidity sensing response/recovery times of CaO nanoparticles were noted as 79 s and 147 s. The evaluation of the examined factors concluded that the synthesized CaO nanoparticles can be successfully applied for supercapacitance and humidity sensing.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102073"},"PeriodicalIF":2.5,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies","authors":"Hatun A. Alomar ,&nbsp;Wafaa M. El Kady ,&nbsp;Asmaa A. Mandour ,&nbsp;Amany A. Naim ,&nbsp;Neveen I. Ghali ,&nbsp;Taghreed A. Ibrahim ,&nbsp;Noha Fathallah","doi":"10.1016/j.rechem.2025.102081","DOIUrl":"10.1016/j.rechem.2025.102081","url":null,"abstract":"<div><div>This study utilizes artificial intelligence and machine learning to enhance drug discovery, focusing on the antidiabetic effects of <em>Salvia splendens</em> leaf extract among the global epidemic of diabetes mellitus. Employing the SMOTE oversampling strategy confirmed that the generated dataset mirrored the activity pattern of the original data. An ADMET analysis of twelve compounds indicated that most complied with Lipinski's rule of five, demonstrating favorable oral bioavailability and safety profiles, except for two compounds, luteolin7-<em>O</em>-(4″,6″-di-<em>O-α-</em>L-rhamno-pyranosyl)-<em>β</em>-D-glucopyranoside and apigenin-7-<em>O-β</em>-D-rutinoside, which exhibited low solubility. Molecular docking studies on <em>α</em>-glucosidase and protein tyrosine phosphatase 1B revealed that compound <strong>4</strong> had the highest binding energy, surpassing that of the standard drug rosiglitazone. Molecular dynamic simulation studies indicated greater stability of docked <em>α</em>-glucosidase compared to tyrosine phosphatase after docking with the promising compounds. Overall, the findings highlight the potential of phenolic compounds from <em>S. splendens</em> as candidates for Type 2 diabetes management.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102081"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Significance of C-11 Methoxylation in desymmetrization of Cephalostatins","authors":"Mansour M. Nawasreh","doi":"10.1016/j.rechem.2025.102079","DOIUrl":"10.1016/j.rechem.2025.102079","url":null,"abstract":"<div><div>Aiming on targeting cephalostatin 1, a potentially active anti-tumor marine natural product structured as a bis-steroidal pyrazine BSP, significant efforts invested to synthesize a closed structure. Herein, the effect of introducing α-configurated methoxy group at C-11 on the chemistry of symmetrical BSP system is under focus. The significance of directing various reagents either to the methoxy half or to the methoxy-free half of this complicated BSP is highlighted. Several nucleophilic additions as sodium borohydride reduction, carbonyl oximation, nucleophilic addition of hydrazine derivatives and the reaction with Wittig-ylid were directed specifically to the methoxy-free half. However, F-ring opening process as well as hydroboration of ring-D double bond was directed selectively toward the methoxy half. In both cases, these processes led to a chemoselective/specific product. Moreover, the development of a mild demethoxylation reaction to remove the methoxy group, whenever wanted, gives us more ability and flexibility in controlling successive reactions and hence to <em>play</em> in any part of the <em>playground</em>. Both methoxylation and demethoxylation of C-11 are novel approaches applied in the cephalostatin research area. Thus, building up of a multi-step synthetic strategy to achieve the targeted molecule is now more possible.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102079"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanoparticle-based drug delivery system for Oral Cancer: Mechanism, challenges, and therapeutic potential","authors":"Nurhasni Hasan ,&nbsp;Maryam Aftab ,&nbsp;Muneeb Ullah ,&nbsp;Phuong Tram Nguyen ,&nbsp;Rina Agustina ,&nbsp;Yulia Yusrini Djabir ,&nbsp;Theofilus A. Tockary ,&nbsp;Satoshi Uchida","doi":"10.1016/j.rechem.2025.102068","DOIUrl":"10.1016/j.rechem.2025.102068","url":null,"abstract":"<div><div>Oral cancer represents a major global health concern, characterized by high mortality rates attributed to late diagnosis and the constraints of traditional treatment methods. Chemotherapeutic, and radiotherapeutic methods frequently lead to significant side effects, elevated recurrence rates, and inadequate targeting. Recent advancements in nanotechnology provide innovative, targeted therapeutic strategies that enhance bioavailability and decrease toxicity. This review provides an overview of nanoparticle applications in oral cancer therapy, outlining mechanisms, advantages, limitations, and potential clinical impacts. Nanoparticles, encompassing organic, inorganic, and hybrid types (combined organic and inorganic materials), are investigated for their distinct properties in targeted drug delivery, with the objective of addressing existing therapeutic challenges. Despite encouraging preclinical results, issues related to nanoparticle stability, safety, and regulatory considerations remain, necessitating additional research to connect experimental outcomes with clinical applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102068"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and propargyl groups on optical properties","authors":"Ibrahim A. Alhagri ,&nbsp;Siwar Ghannay ,&nbsp;Norah A. Al-Suwailem ,&nbsp;Rania Hussien Al-Ashwal ,&nbsp;Sadeq M. AlHazmy ,&nbsp;Sabri Messaoudi ,&nbsp;Kaiss Aouadi","doi":"10.1016/j.rechem.2025.102080","DOIUrl":"10.1016/j.rechem.2025.102080","url":null,"abstract":"<div><div>In this article, we have synthesized and examined the spectral properties of the isoxazolidine derivative ISoXD3, particularly its UV–Visible and fluorescence spectra. ISoXD3 shows a strong absorbance peak at 228 nm (S₀ → S₂ transition) and another at 290 nm (S₀ → S₁ transition). The absorption spectra are stable in n-hexane and methanol but shift bathochromically in water due to hydrogen bonding. A notable Stokes shift of about 129 nm is observed in ethanol, indicating vibrational relaxation. The emission spectrum exhibits a 34 nm red shift related to the solvatochromic effect, highlighting solvent interactions. Increased solvent polarity decreases fluorescence intensity and quantum yield, suggesting significant solvation effects. Additionally, substituting the propargyl group with an allyl group in ISoXD3 in ethanol decreases excited-state stabilization but increases fluorescence intensity due to reduced steric hindrance and enhanced electronic transitions. Transitions were studied using DFT. This study investigates the interaction between the synthesized compound ISoXD3 and DNA using UV–Vis and fluorescence spectra. The UV–Vis spectral analysis revealed a red shift and hyperchromic effect, suggesting intercalative binding between ISoXD3 and DNA. EB displacement experiments further supported the intercalation hypothesis, showing a 50.6 % reduction in EB-DNA fluorescence. Docking studies have shown a favorable interaction of the molecule with DNA. Quenching analysis revealed static quenching behavior with a Stern-Volmer constant K_sv = 4.91 × 10³ M⁻¹, a quenching rate constant k_q = 2.45 × 10¹¹ M⁻¹ s⁻¹ and binding constant K_b = 1.44 × 10⁴ M.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102080"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, biological evaluation, molecular docking, and DFT calculation of novel 4-(1H-indol-3-yl)-3-methyl-1-phenyl-1H-furo[2,3-c]pyrazole derivatives","authors":"Mahmoud Nassiri ,&nbsp;Jaber Salehzadeh ,&nbsp;Sahar Mohajeri","doi":"10.1016/j.rechem.2025.102074","DOIUrl":"10.1016/j.rechem.2025.102074","url":null,"abstract":"<div><div>A new series of 4-(1<em>H</em>-indol-3-yl)-3-methyl-1-phenyl-1<em>H</em>-furo[2,3-<em>c</em>]pyrazole derivatives were efficiently designed and prepared using a simple and novel route in excellent yields by multi-component reactions between 3-methyl-1-phenyl-2-pyrazolin-5-one, aryl glyoxals, and indoles. These reactions proceeded in acetone at reflux under catalyst-free conditions in the presence of triethylamine as a base for 2 h. The structure of all of the synthesized products was exhaustively established by NMR, IR, EI-MS, and elemental analyses. In addition, an extensive theoretical study was carried out such as density functional theory (DFT) calculation carried out at the B3LYP/6–311++G (d, p) level of theory, theoretical predictions of biological activities, and molecular docking. Compound <strong>4</strong><strong>g</strong> demonstrated IC₅₀ values of 0.036 ± 0.002 μ<em>M</em> and 0.046 ± 0.002 μ<em>M</em>, respectively, against MCF-7 and A549 cell lines. Among the all studied compounds, the best docking results were related to <strong>4</strong><strong>g</strong> displayed. In fact, this compound had the most negative ΔG_bind (−9.21 <em>kcal/mol</em>) that showed favorable interactions with the key amino acid residues at active site of EGFR receptor. The study successfully introduces a series of furo[2,3-<em>c</em>]pyrazole derivatives with promising biological activity, especially compound <strong>4</strong><strong>g</strong>, which shows significant anticancer potential. Its high affinity for the EGFR receptor highlights its importance in cancer treatments. This study lays the foundation for future research on advanced cancer treatments.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102074"},"PeriodicalIF":2.5,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An innovative method for sensitive spectrophotometric estimation of doxorubicin hydrochloride in injections and biological fluids by complex formation with dysprosium","authors":"Basima A.A. Saleem,&nbsp;Salim A. Mohammed,&nbsp;Amer Th. Al-Taee","doi":"10.1016/j.rechem.2025.102077","DOIUrl":"10.1016/j.rechem.2025.102077","url":null,"abstract":"<div><div>Doxorubicin hydrochloride is a very important chemical drug widely used in the treatment of number of cancerous diseases. So, it is important to monitor doxorubicin hydrochloride levels during treatment and determine its quantity due to its fatal effect on the heart muscle related to the amount of doses given to a patient. This study adopted a new, simple, rapid, and sensitive spectrophotometric method to determine doxorubicin hydrochloride in an aqueous medium. The method relies on the ability of doxorubicin hydrochloride to form a water-soluble complex with trivalent dysprosium ion. The influences of pH, time, dysprosium quantity, linearity of the calibration curve, temperature and stoichiometric ratio of the product were studied under ideal conditions for the formation of the pink complex between doxorubicin hydrochloride and dysprosium ion. The wavelength in which the compound exhibited the greatest absorption was 534 nm. Beer's law was followed by the calibration curve's linearity in the 0.5–43 μg/L range, with a correlation coefficient of 0.9988. The quantification limit is 0.0352 μg/L, and the detection limit is 0.0112. The relative standard deviation of four replicates was identified to range from 0.032 % to 0.388 %, contingent upon the concentration level of doxorubicin hydrochloride in the sample. In contrast, the accuracy was found to be between 96.33 % and 101.6 %, unaffected by any common excipients present in the samples. The <em>t</em>-test and F-test variables at a 95 % confidence level were analyzed, revealing no significant difference between the recommended and reference techniques.The proposed method has been successfully applied for the determination of doxorubicin hydrochloride in diverse specimens of doxorubicin including pharmaceutical injections and biological fluids (urine and serum).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102077"},"PeriodicalIF":2.5,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unleashing the cytotoxic potential: Synthesis and evaluation of innovative 4-Phenylbutyrate derivatives for the conquest of ovarian, breast, and lung carcinomas","authors":"Mohammad Sharafi Amin ,&nbsp;Azar Mostufi ,&nbsp;Mahsa Zare ,&nbsp;Ali Nosratyan ,&nbsp;Mohammad Ahmadi ,&nbsp;Masood Fereidoonnezhad","doi":"10.1016/j.rechem.2025.102076","DOIUrl":"10.1016/j.rechem.2025.102076","url":null,"abstract":"<div><div>The compound 4-phenylbutyrate (4-PBA) has been identified as a potential anticancer agent due to its favorable safety profile, exhibiting minimal side effects. This makes 4-PBA a promising candidate for further development as an anticancer drug. To develop new and potentially more effective anticancer agents, a series of novel derivatives of 4-PBA were synthesized. The chemical structures of the newly synthesized compounds were confirmed through spectroscopic analyses, including ¹H NMR, ¹³C NMR, and FTIR spectra. Furthermore, the cytotoxic activity of all the synthesized compounds was evaluated against three different human cancer cell lines - MCF-7 (breast carcinoma), A549 (lung carcinoma), and SKOV-3 (ovarian carcinoma) – as well as MRC5 (normal lung) using the MTT assay. The results revealed that most of the synthesized compounds exhibited significant cytotoxic effects on the A549 and MCF-7 cell lines, while demonstrating a lesser degree of cytotoxicity against SKOV-3. Compound A4 demonstrated particularly potent anticancer activity across all the studied cancer cell lines. Molecular docking studies revealed that the synthesized compounds could inhibit enzymes, including pyruvate dehydrogenase kinase 2 (PDB ID: <span><span>2BU8</span><svg><path></path></svg></span>) and histone deacetylase complex (PDB ID: <span><span>1C3R</span><svg><path></path></svg></span>), by forming hydrogen bonds and hydrophobic interactions. In addition, the pharmacokinetic properties, ADME characteristics, of the synthesized compounds were computationally predicted. These predicted ADME profiles further enhanced the potential of these compounds as effective anticancer agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102076"},"PeriodicalIF":2.5,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155102","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational evaluation of Khaya ivorensis against plasmodium falciparum aminopeptidase N (PfM1AP) enzyme: Molecular docking, simulation and ADMET studies","authors":"Chinenye Ugwah-Oguejiofor ,&nbsp;Abayomi Adegboyega ,&nbsp;Christiana Salubi ,&nbsp;Rita Asomadu ,&nbsp;Iyabo Adebisi ,&nbsp;Taiwo Oladehinde ,&nbsp;Joseph Apata ,&nbsp;Mustapha Salihu ,&nbsp;Solomon Agu ,&nbsp;Ijeoma Esiaba ,&nbsp;Titilayo Johnson","doi":"10.1016/j.rechem.2025.102072","DOIUrl":"10.1016/j.rechem.2025.102072","url":null,"abstract":"<div><div>The extract obtained from the stem bark of <em>Khaya ivorensis</em> has been utilized for malaria treatment. Given the rising resistance of malaria parasites to current medications, exploring new pharmacological targets is essential. Metalloaminopeptidases, particularly <em>Pf</em>M1AP, have been identified as promising targets due to their vital role in the survival of the parasite. This study employed computational modeling to evaluate the binding affinities and interaction characteristics of 165 compounds found in <em>K. ivorensis</em> with <em>Pf</em>M1AP. The top five compounds showed binding affinities ranging from −18.306 to −13.073 kcal/mol, significantly higher than the standard ligand's − 7.97 kcal/mol. Among these, pentagalloylglucose displayed the strongest binding affinity and most stable interactions, suggesting its potential as a <em>Pf</em>M1AP inhibitor. ADMET analysis revealed some limitations regarding oral bioavailability and permeability through the blood-brain barrier; however, these compounds exhibited favorable safety profiles with low predicted toxicity levels. Despite the pharmacokinetic challenges, their high binding affinities and stable interactions indicate their potential as effective antimalarial agents. These results highlight the need for further experimental validation and optimization to improve the drug-like properties of these compounds, particularly concerning bioavailability and pharmacokinetic issues. Ultimately, this research contributes to the growing body of work aimed at developing innovative antimalarial treatments and lays the groundwork for future studies focused on targeted approaches against malaria.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102072"},"PeriodicalIF":2.5,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}