BMC ChemistryPub Date : 2024-07-24DOI: 10.1186/s13065-024-01246-8
Taghreed Mohamed Mohamed Zewail, Menatalla Ashraf Saad, Shrouk Medhat AbdelRazik, Basma Mohamed Eldakiky, Eman Radi Sadik
{"title":"Synthesis of sodium alginate / polyvinyl alcohol / polyethylene glycol semi-interpenetrating hydrogel as a draw agent for forward osmosis desalination","authors":"Taghreed Mohamed Mohamed Zewail, Menatalla Ashraf Saad, Shrouk Medhat AbdelRazik, Basma Mohamed Eldakiky, Eman Radi Sadik","doi":"10.1186/s13065-024-01246-8","DOIUrl":"10.1186/s13065-024-01246-8","url":null,"abstract":"<div><p>Typically, hydrogels are described as three-dimensional networks of hydrophilic polymers that are able to capture a certain mass of water within their structure. Recently, hydrogels have been widely used as drawing agents in forward osmosis (FO) desalination processes. The major aim of this study is to prepare a novel semi-interpenetrating hydrogel by crosslinking sodium alginate (SA) and polyvinyl alcohol (PVA) by using the epichlorohydrin (ECH) crosslinker and polyethylene glycol (PEG) interpenetrated within the hydrogel’s network as a linear polymer. Based on the optimum composition of SA/PVA composite hydrogel obtained from our earlier research, the effect of various percentages of PEG on the response of the hydrogel was investigated. The optimal composition of SA/PVA/PEG hydrogel was characterized by scanning electron microscopy (SEM), compression strength testing, Fourier transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). The morphological and mechanical properties of the SA/PVA/PEG semi-interpenetrating hydrogel were also compared to those of the SA/PVA composite hydrogel. Moreover, the performance of the optimal SA/PVA/PEG hydrogel in a FO batch unit as a drawing agent was investigated based on the optimal operation conditions from our previous experiments. The results showed that the optimal PEG/polymer blend mass ratio was 0.25, which increased the swelling ratio (SR) (%) of the hydrogel from 645.42 (of the neat SA/PVA hydrogel) to 2683. The SA/PVA/PEG semi-interpenetrating hydrogel was superior to the SA/PVA copolymer hydrogel in pore structure and mechanical properties. Additionally, in terms of FO desalination, the achieved water flux by SA/PVA/PEG hydrogel is higher than that accomplished by SA/PVA hydrogel.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11271198/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141756473","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 : 2024-07-24DOI: 10.1186/s13065-024-01250-y
Ashmalina Rahman, Fazlurrahman Khan, James Robert Jennings, Ai Ling Tan, Young-Mog Kim, Mohammad Mansoob Khan
{"title":"Effect of CdS loading on the properties and photocatalytic activity of MoS2 nanosheets","authors":"Ashmalina Rahman, Fazlurrahman Khan, James Robert Jennings, Ai Ling Tan, Young-Mog Kim, Mohammad Mansoob Khan","doi":"10.1186/s13065-024-01250-y","DOIUrl":"10.1186/s13065-024-01250-y","url":null,"abstract":"<div><p>Molybdenum sulfide (MoS<sub>2</sub>) and modified MoS<sub>2</sub> with different percentages of CdS (10%, 30%, and 50% CdS@MoS<sub>2</sub>) were successfully synthesized and characterized. The photocatalytic performance of the MoS<sub>2</sub> and CdS@MoS<sub>2</sub> was evaluated by degrading brilliant green (BG), methylene blue (MB), and rhodamine B (RhB) dyes under visible light irradiation. Amongst the synthesized photocatalysts, 50% CdS@MoS<sub>2</sub> exhibited the highest photocatalytic activity, degrading 97.6%, 90.3%, and 75.5% of BG, MB, and RhB dyes, respectively within 5 h. The active species involved in the degradation processes were investigated. All trapping agents inhibited BG and MB degradation to a similar extent, indicating that all of the probed active species play an important role in the degradation of BG and MB. In contrast, h<sup>+</sup> and O<sub>2</sub><sup>•−</sup> were found to be the main reactive species in the photocatalytic RhB degradation. A potential mechanism for the photocatalytic degradation of dyes using CdS@MoS<sub>2</sub> has been proposed. This work highlights the potential of CdS@MoS<sub>2</sub> as a photocatalyst for more efficient water remediation applications.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11270851/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141756471","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 : 2024-07-19DOI: 10.1186/s13065-024-01238-8
Ahmed Ashraf, Norhan Badr ElDin, Yasmin Rostom, Badr A. El-Zeany, Ghada A. Sedik
{"title":"Novel RP-HPLC–DAD approach for simultaneous determination of chlorphenoxamine hydrochloride and caffeine with their related substances","authors":"Ahmed Ashraf, Norhan Badr ElDin, Yasmin Rostom, Badr A. El-Zeany, Ghada A. Sedik","doi":"10.1186/s13065-024-01238-8","DOIUrl":"10.1186/s13065-024-01238-8","url":null,"abstract":"<div><p>Ensuring the quality control of active pharmaceutical ingredients is crucial for drug products being introduced into the market. Even for established drugs, it is necessary to maintain a cutting-edge impurity control system. To analyze caffeine and chlorphenoxamine hydrochloride in their binary mixture, as well as theophylline and chlorphenoxamine N-oxide as related substances, a reversed phase-high performance liquid chromatography combined with a diode array detector system was created. The chromatographic separation was conducted using a C18 X-select Waters® column. The mobile phase consisted of 20.0 mM potassium dihydrogen phosphate modified to pH 3 with o-phosphoric acid and methanol. A gradient elution program was adopted at a flow rate of 1.3 mL/min and detected at a wavelength of 222 nm. The present methodology demonstrates a concentration ranging from 2–60, 1–80, 0.5–20 to 0.4–20 µg/mL for chlorphenoxamine hydrochloride, caffeine, chlorphenoxamine N-Oxide and theophylline, respectively. Chlorphenoxamine N-Oxide, being an impurity of chlorphenoxamine was prepared by refluxing intact drug with 5% H<sub>2</sub>O<sub>2</sub> for 24 h at 100 °C. One of the objectives of the analytical community is to promote the adoption of green analysis methods, which involve the development of environmentally friendly techniques. The levels of greenness and whiteness were evaluated using four specific tools: Eco-Scale System, GAPI, AGREE, and RGB tool. Furthermore, we have evaluated the greenness of the analytical method presented and compared its performance and greenness to that of the approach described in the literature. In this study, results from CPX and CAF analysis were compared to those obtained in a previous study. The result shows that there is no notable variation in precision and accuracy. The proposed method was validated in accordance with the requirements of ICH.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01238-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141726637","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 : 2024-07-16DOI: 10.1186/s13065-024-01233-z
Khulood H. Oudah, Mazin A. A. Najm, Reham F. Barghash, Omnia Kutkat, Mohamed GabAllah, Amgad Albohy, Khaled A. M. Abouzid
{"title":"Drug repurposing of pyrazolotriazine derivatives as potential anti-SARS-CoV-2 agents: in vitro and in silico studies","authors":"Khulood H. Oudah, Mazin A. A. Najm, Reham F. Barghash, Omnia Kutkat, Mohamed GabAllah, Amgad Albohy, Khaled A. M. Abouzid","doi":"10.1186/s13065-024-01233-z","DOIUrl":"10.1186/s13065-024-01233-z","url":null,"abstract":"<div><p>The search for new molecules targeting SARS-CoV-2 has been a priority since 2020. The continuous evolution of new mutants increases the need for more research in the area. One way to find new leads is to repurpose existing drugs and molecules against the required target. Here, we present the in vitro and in silico screening of ten previously synthesized and reported compounds as anti-COVID 19 agents. The compounds were screened in vitro against VERO-E6 cells to find their Cytotoxic Concentration (CC<sub>50</sub>) and their Inhibitory Concentration (IC<sub>50</sub>). Compounds <b>1</b>, <b>2</b>, and <b>5</b> revealed a promising anti-SARS-CoV-2 of (IC<sub>50</sub> = 2.4, 11.2 and 2.8 µM), respectively while compounds <b>3</b> and <b>7</b> showed moderate activity of (IC<sub>50</sub> = 17.8 and 26.1 µM) compared to Chloroquine which showed an IC<sub>50</sub> of 24.9 µM. Among tested compounds, <b>1</b> showed the highest selectivity (CC<sub>50</sub>/IC<sub>50</sub>) of 192.8. Docking, molecular dynamics and ADME studies were done to investigate potential interactions between compounds and SARS-CoV-2 targets as well as to study the possibility of using them as lead compounds.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01233-z","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141625603","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 : 2024-07-15DOI: 10.1186/s13065-024-01234-y
Christine M. El-Maraghy, Passant M. Medhat, Rania M. Hathout, Miriam F. Ayad, Nermine V. Fares
{"title":"Implementation of green-assessed nanotechnology and quality by design approach for development of optical sensor for determination of tobramycin in ophthalmic formulations and spiked human plasma","authors":"Christine M. El-Maraghy, Passant M. Medhat, Rania M. Hathout, Miriam F. Ayad, Nermine V. Fares","doi":"10.1186/s13065-024-01234-y","DOIUrl":"10.1186/s13065-024-01234-y","url":null,"abstract":"<div><p>A fast eco-friendly colorimetric method was developed for the determination of Tobramycin in drug substance, ophthalmic formulations, and spiked human plasma using silver nanoparticles optical sensor. Even though tobramycin is non-UV–visible absorbing, the developed method is based on measuring the absorbance quenching of silver nanoparticles resulting from the interaction with tobramycin. Different factors affecting the absorbance intensity were studied as; silver nanoparticle concentration, pH, buffer type, and reaction time using quality by design approach. Validation of the proposed method was performed according to ICH guidelines and was found to be accurate, precise, and sensitive. The linearity range of tobramycin was 0.35–4.0 μg/mL. The optical sensor was successfully applied for the determination of Tobramycin in ophthalmic formulations and spiked human plasma without pre-treatment. Additionally, the binding between Tobramycin and PVP- capped silver nanoparticles was studied using molecular docking software. The method was assessed and compared to colorimetric reported methods for the green character using Green Analytical Procedure Index (GAPI) and Analytical GREEnness calculator (AGREE) tools and found to be greener.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01234-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141618155","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 : 2024-07-13DOI: 10.1186/s13065-024-01235-x
Mohammed Salah Ayoup, Mariam Ghanem, Hamida Abdel-Hamid, Marwa M. Abu-Serie, Aliaa Masoud, Doaa A. Ghareeb, Mohammed B. Hawsawi, Amr Sonousi, Asmaa E. Kassab
{"title":"New 1,2,4-oxadiazole derivatives as potential multifunctional agents for the treatment of Alzheimer’s disease: design, synthesis, and biological evaluation","authors":"Mohammed Salah Ayoup, Mariam Ghanem, Hamida Abdel-Hamid, Marwa M. Abu-Serie, Aliaa Masoud, Doaa A. Ghareeb, Mohammed B. Hawsawi, Amr Sonousi, Asmaa E. Kassab","doi":"10.1186/s13065-024-01235-x","DOIUrl":"10.1186/s13065-024-01235-x","url":null,"abstract":"<div><p>A series of new 1,2,4-oxadiazole-based derivatives were synthesized and evaluated for their anti-AD potential. The results revealed that eleven compounds (<b>1b</b>, <b>2a-c</b>, <b>3b</b>, <b>4a-c</b>, and <b>5a-c</b>) exhibited excellent inhibitory potential against AChE, with IC<sub>50</sub> values ranging from 0.00098 to 0.07920 µM. Their potency was 1.55 to 125.47 times higher than that of donepezil (IC<sub>50</sub> = 0.12297 µM). In contrast, the newly synthesized oxadiazole derivatives with IC<sub>50</sub> values in the range of 16.64<b>–</b>70.82 µM exhibited less selectivity towards BuChE when compared to rivastigmine (IC<sub>50</sub> = 5.88 µM). Moreover, oxadiazole derivative <b>2c</b> (IC<sub>50</sub> = 463.85 µM) was more potent antioxidant than quercetin (IC<sub>50</sub> = 491.23 µM). Compounds <b>3b</b> (IC<sub>50</sub> = 536.83 µM) and <b>3c</b> (IC<sub>50</sub> = 582.44 µM) exhibited comparable antioxidant activity to that of quercetin. Oxadiazole derivatives <b>3b</b> (IC<sub>50</sub> = 140.02 µM) and <b>4c</b> (IC<sub>50</sub> = 117.43 µM) showed prominent MAO-B inhibitory potential. They were more potent than biperiden (IC<sub>50</sub> = 237.59 µM). Compounds <b>1a</b>, <b>1b</b>, <b>3a</b>, <b>3c</b>, and <b>4b</b> exhibited remarkable MAO-A inhibitory potential, with IC<sub>50</sub> values ranging from 47.25 to 129.7 µM. Their potency was 1.1 to 3.03 times higher than that of methylene blue (IC<sub>50</sub> = 143.6 µM). Most of the synthesized oxadiazole derivatives provided significant protection against induced HRBCs lysis, revealing the nontoxic effect of the synthesized compounds, thus making them safe drug candidates. The results unveiled oxadiazole derivatives <b>2b</b>, <b>2c</b>, <b>3b, 4a, 4c</b>, and <b>5a</b> as multitarget anti-AD agents. The high AChE inhibitory potential can be computationally explained by the synthesized oxadiazole derivatives’ significant interactions with the AChE active site. Compound <b>2b</b> showed good physicochemical properties. All these data suggest that <b>2b</b> could be considered as a promising candidate for future development.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01235-x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141603143","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 : 2024-07-08DOI: 10.1186/s13065-024-01236-w
Najah F. H. Alrasheedi, Ismail Abdulazeez, Shamsuddeen A. Haladu, Mohammed A. Gondal, Khaled M. AlAqad, Salwa J. Kamal, Salha N. Alharthi, Asma M. Elsharif
{"title":"Corrosion resistance of aluminum against acid activation in 1.0 M HCl by symmetrical ball − type zinc phthalocyanine","authors":"Najah F. H. Alrasheedi, Ismail Abdulazeez, Shamsuddeen A. Haladu, Mohammed A. Gondal, Khaled M. AlAqad, Salwa J. Kamal, Salha N. Alharthi, Asma M. Elsharif","doi":"10.1186/s13065-024-01236-w","DOIUrl":"10.1186/s13065-024-01236-w","url":null,"abstract":"<div><p>The inhibition effect of symmetrical Ball − type Zinc Phthalocyanine on Aluminum in 1mol/L hydrochloric acid was analyzed by electrochemical techniques. A novel ball-type zinc phthalocyanine (Zn-Pc) inhibitor has been synthesized and verified utilizing FTIR, nuclear magnetic resonance (<sup>1</sup>H NMR and <sup>13</sup>C NMR), MALDI-TOF MS, and absorption spectroscopy (UV-Vis). In addition, laser-induced breakdown and photoluminescence spectroscopy were employed for additional study. Weight loss technique was employed to investigate the corrosion inhibition effectiveness of the synthesized Zn-Pc on Aluminum in 1mol/L hydrochloric acid at the range of variation temperatures (293–333 K). The inhibition efficiency of Zn-Pc increased with higher concentrations of Zn-Pc and decreased as the temperature increased. Furthermore, Zn-Pc demonstrated outstanding outcomes, achieving 72.9% at a very low inhibitor concentration (0.4 mmol/L) at 298 K. The experimental data for Zn-Pc Aluminum in 1mol/L hydrochloric acid obeys the Langmuir adsorption isotherm. Moreover, the corrosion system’s thermodynamic parameters and activation energy were determined. Quantum chemical calculations applying the (DFT) Density Functional Theory method was conducted and applied in this study. These calculations played a pivotal role in elucidating molecular structures and reactivity patterns. Through DFT, numerous reactivity indicators were computed, providing valuable insights into the chemical behavior of the studied compounds. These indicators, such as frontier molecular orbitals, electron density, and molecular electrostatic potential, were subsequently correlated with experimental data.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01236-w","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141557732","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 : 2024-07-08DOI: 10.1186/s13065-024-01226-y
Reem M. Alnemari, Ahmed H. Abdelazim, Atiah H. Almalki, Arwa S. Alqahtani, Saleh I. Alaqel, Fahad T. Alsulami, Ahmed Serag
{"title":"Application of signal processing techniques for the spectroscopic analysis of dolutegravir and lamivudine: a comparative assessment and greenness appraisal","authors":"Reem M. Alnemari, Ahmed H. Abdelazim, Atiah H. Almalki, Arwa S. Alqahtani, Saleh I. Alaqel, Fahad T. Alsulami, Ahmed Serag","doi":"10.1186/s13065-024-01226-y","DOIUrl":"10.1186/s13065-024-01226-y","url":null,"abstract":"<div><p>HIV treatment has greatly improved over the years, with the introduction of antiretroviral drugs that target the virus and suppress its replication. Dolutegravir and lamivudine are two such antiretroviral drugs that are commonly used in HIV treatment regimens. Herein, three spectrophotometric methods manipulating ratio spectra were developed for the simultaneous analysis of dolutegravir and lamivudine in their binary mixtures. These methods include mathematical processing stages like ratio difference method or signal processing approaches such as the first derivative of the ratio spectra, and continuous wavelet transform. The developed spectrophotometric methods exploit the characteristic spectral differences between dolutegravir and lamivudine in order to quantify them simultaneously. These methods have shown promising results in terms of sensitivity and selectivity as validated per the ICH guidelines. Moreover, these methods offer a straightforward and economical alternative to more intricate analytical methodologies like high-performance liquid chromatography. By incorporating the analytical eco-scale and AGREE for greenness evaluation of the proposed methods, we can further ensure that these techniques are effective and environmentally friendly, aligning with the principles of green chemistry. This evaluation will provide a comprehensive understanding of the environmental friendliness of these spectrophotometric methods in pharmaceutical analysis.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01226-y","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141557731","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":"Interaction mechanism of oseltamivir phosphate with bovine serum albumin: multispectroscopic and molecular docking study","authors":"Jing Yu, Jian-Ming Liu, Hui-Yi Chen, Wei-Ming Xiong","doi":"10.1186/s13065-024-01232-0","DOIUrl":"10.1186/s13065-024-01232-0","url":null,"abstract":"<div><p>Oseltamivir phosphate (OP) is an antiviral drug with potential risks to human health due to overuse, leading to serious consequences such as gastrointestinal disturbances, abnormal neuropsychiatric symptoms, and sudden death. Therefore, gaining an in-depth understanding of its interaction with proteins is crucial. We investigated the interaction between OP and bovine serum albumin (BSA) utilizing multispectral methods (i.e., fluorescence, ultraviolet absorption, circular dichroism) combined with molecular docking techniques. Fluorescence spectroscopy indicated that OP quenched BSA fluorescence by forming the OP-BSA complex. The Stern-Volmer constants (<i>K</i><sub>SV</sub>) between OP and BSA were determined to be 3.06 × 10<sup>3</sup> L/mol, 2.36 × 10<sup>3</sup> L/mol, and 1.86 × 10<sup>3</sup> L/mol at 293 K, 298 K, and 303 K, respectively. OP occupies exclusively one binding site on BSA, and the fluorescent probe displacement measurements revealed that this is BSA site I. Thermodynamic data (<i>∆H</i>, ∆<i>S</i>, and ∆<i>G</i>) obtained by fitting the van’t Hoff equation were − 77.49 kJ/mol, -176.54 J/(mol∙K), and − 24.88 kJ/mol, respectively, suggesting that hydrogen bonding and van der Waals forces mainly participate in OP-BSA complex stabilization. Moreover, the reaction occurs spontaneously at room temperature. Synchronous fluorescence spectra indicated that OP interacts with tryptophan residue of BSA. The results of ultraviolet (UV) and 3D fluorescence spectroscopy indicated that the OP-BSA complex formation altered the microenvironment around amino acid residues. Circular dichroism spectra revealed that the addition of OP decreased the α-helix content of BSA by 7.13%. Docking analysis confirmed that OP binds to BSA site I through hydrogen bonding with amino acids VAL342, SER453, and ASP450. Finally, ADMET studies were conducted to explore the pharmacokinetics of OP as an antiviral drug.</p></div>","PeriodicalId":496,"journal":{"name":"BMC Chemistry","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://bmcchem.biomedcentral.com/counter/pdf/10.1186/s13065-024-01232-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141537357","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}