Journal of King Saud University - Science最新文献

{"title":"Facile synthesis of cerium doped Co-Mn-FeO nano ferrites as highly sensitive and fast response humidity sensors at room temperature","authors":"S.A. Al-Ghamdi","doi":"10.1016/j.jksus.2024.103537","DOIUrl":"10.1016/j.jksus.2024.103537","url":null,"abstract":"<div><div>Herein, this work presents the facile synthesis of Cerium (Ce³⁺) doped Cobalt-manganese-iron oxide ferrite as an effective humidity sensor operated at ambient temperature. This work reports, one step solution combustion technique to synthesize Co_0.5Mn_0.5Fe_2−xCe_xO₄ (x = 0.0, 0.050 and 0.1) ferrites. The structural and morphological features of the synthesized Co_0.5Mn_0.5Fe_2−xCe_xO₄ ferrites NPs were investigated through scanning electron microscope (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and ultraviolet visible (UV–visible) spectroscopy. The XRD results indicates the creation of single phase in pure Co_0.5Mn_0.5Fe_2−xCe_xO₄ ferrite that remains unchanged by the mechanism of Ce³⁺inclusion. The humidity sensing mechanism was systematically investigated using adsorption–desorption isotherms. Highest humidity sensing response was achieved for Co_0.5Mn_0.5Fe_2−xCe_xO₄ (x = 0.1) ferrite of the order of 98 % in comparison to the pure Co_0.5Mn_0.5Fe_2−xCe_xO₄ (x = 0) which is about 41 %. The sensors response and recovery times for the Co_0.5Mn_0.5Fe_2−xCe_xO₄ (x = 0.1) was recorded to be 36 s and 63 s respectively and the sensors long term stability was examined for a duration of 90 days. The results of the present investigation offer new dimensions to fabricate high performance, room temperature operable humidity sensors for next generation sensors applications.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103537"},"PeriodicalIF":3.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prevalence and antibiogram pattern of multidrug-resistant Staphylococcus aureus infections in individuals with sickle cell disease. A retrospective study, hematological and genetic analysis","authors":"Adel A. Abdulmanea ,&nbsp;Naiyf S. Alharbi ,&nbsp;Ali M. Somily ,&nbsp;Osamah T. Khojah ,&nbsp;Mohamed A. Farrag ,&nbsp;Ahmed S. Alobaidi ,&nbsp;Jamal M. Khaled","doi":"10.1016/j.jksus.2024.103542","DOIUrl":"10.1016/j.jksus.2024.103542","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The prevalence of &lt;em&gt;Staphylococcus aureus&lt;/em&gt; in the circulation (bacteremia) of individuals with sickle cell disease (SCD) may provide a substantial risk for illness and death. Strains of &lt;em&gt;S. aureus&lt;/em&gt; exhibit a wide variety of virulence traits, including the ability to generate various toxins and develop treatment resistance. MRSA is characterized by its resistance to a range of beta-lactam antibiotics. This study’s objectives included assessing the frequency of &lt;em&gt;S. aureus&lt;/em&gt; infection in SCA patients, analyzing laboratory markers of the CBC test, examining the antibiotic susceptibility pattern, and investigating the &lt;em&gt;mecA&lt;/em&gt; gene and heteroresistance, which could potentially link to a higher occurrence of &lt;em&gt;S. aureus&lt;/em&gt; infection in SCA patients. The retrospective study was done to gather clinical data on individuals with sickle cell anemia (SCA) who had bloodstream infections. From 2017 to 2021, blood samples and data were gathered by King Saud University Medical City (KSUMC) in Riyadh, Saudi Arabia. The &lt;em&gt;S. aureus&lt;/em&gt; strains were re-cultivation, Vitek system and PCR techniques were employed to ascertain the antibiotic resistance patterns. It was confirmed that 2406 patients with SCD had contracted an infection. A total of 138 (5.73 %) patients with SCD were diagnosed with bacteremia. “Of the 138 strains isolated, the MRSA strain revealed as the most prevailing, including 30 isolates (21.7 %), whereas non-MRSA strains constituted 17 isolates (12.3 %).” Males had a higher rate of infection compared to females. The results indicated that all the &lt;em&gt;S. aureus&lt;/em&gt; isolates exhibited resistance to ampicillin, while the resistance to penicillin was 98 %. Furthermore, the results indicated that over 65 % of the isolates exhibited resistance to amoxicillin, amoxicillin, cefazolin, imipenem, and oxacillin. The &lt;em&gt;mecA&lt;/em&gt; gene was identified in all &lt;em&gt;S. aureus&lt;/em&gt; strains obtained from patients with SCD. The current study recognizes the PCR assay as a more dependable technique for assessing antibiotic resistances, in contrast to the Vitek method. A study found strong links between &lt;em&gt;S. aureus&lt;/em&gt; infections in individuals with SCD and three different factors: hemoglobin (Hb) level, mean corpuscular volume (RDW), and white blood cell (WBC) count (p &lt; 0.004, 0.005, and 0.02, respectively). The study revealed that 34 % of the &lt;em&gt;S. aureus&lt;/em&gt; strains that were examined exhibited heteroresistance to the &lt;em&gt;mecA&lt;/em&gt; gene as well as resistance to oxacillin. The results clearly demonstrated that Ampicillin, Penicillin, amoxicillin, cefazolin, imipenem, and oxacillin are unsuitable choices for the treatment of blood infections in individuals with SCD. “The findings of this study confirmed that all &lt;em&gt;S. aureus&lt;/em&gt; isolates were sensitive to gentamicin, and more than 80 % of the isolates were sensitive to ciprofloxacin, moxifloxacin, levofloxacin, clindamycin, and vancomycin.” Further investigation is nec","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103542"},"PeriodicalIF":3.7,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comparative study of chemical composition, the level of fatty acids, amino acids and mineral elements between two types of catfish (Bagrus and Muraena) found in the upper Tigris River","authors":"Tariq Kh. Albashr ,&nbsp;Ahmed Y. Hamadamin ,&nbsp;Karzan F. Namiq ,&nbsp;Miran H. Salih ,&nbsp;Zaid K. Khidhir ,&nbsp;M.A. Suhaib","doi":"10.1016/j.jksus.2024.103535","DOIUrl":"10.1016/j.jksus.2024.103535","url":null,"abstract":"<div><div>Fish meat is considered the second most interesting to consume in Iraq hence, consumers always consider the sensory and nutritional profile of the fish meat. The study aimed to investigate the chemical composition and level of fatty acids and amino acids in <em>Bagrus</em> and <em>Muraena</em> fish fillets. These fish for this study were obtained from the upper Tigris river in the Tikrit region of Iraq, as the demand for these types of fish increased in recent years. In this work, High Performance Liquid Chromatography −UV (HPLC-UV) was used for quantification of amino acids, and atomic absorption was used for quantifying the elements. The extraction was performed by liquid –liquid extraction and purified by dispersive phase purification. Results showed that the moisture percentages in <em>Bagrus</em> meat were 71.36 %, while <em>Muraena</em> meat recorded as 71.10 %. Moreover, the protein percentages for both fish types were found as 21.36 and 21.43  % respectively. Lipid percentages in fillets of <em>Bagrus</em> and <em>Muraena</em> were 3.59 and 4.62 %, respectively. The proportion of ash was 3.01 % in <em>Bagrus</em> meat, while it was 2.55 % in <em>Muraena</em> meat. The results also presented that the <em>Muraena</em> has a significantly higher saturated fatty acid level (26.06 %), whereas in <em>Bagrus</em> meat was much less (16.6 %). The highest percentage of amino acids in <em>Bagrus</em> meat recorded (92.66 %), while it was 61.94 % in <em>Muraena</em> meat. The <em>Bagrus</em> meat contained essential amino acids with a higher percentage (54.04 %), compared to <em>Muraena</em> meat (28.55 %), non-essential Amino acids percentage also reached 47.56 % in <em>Bagrus</em> fish fillets. The amino acids like alanine had recorded the highest percentage among non-essential amino acids, as its level resulted in 38.62 %, while the level (33.39 %) was lower in <em>Muraena</em> meat.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103535"},"PeriodicalIF":3.7,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Processing and formulation technology of nutritional and functional food products by utilizing cheese and/or paneer whey: A critical review","authors":"Deepak Kumar Verma ,&nbsp;Ami R. Patel ,&nbsp;Soubhagya Tripathy ,&nbsp;Alok Kumar Gupta ,&nbsp;Smita Singh ,&nbsp;Nihir Shah ,&nbsp;Gemilang Lara Utama ,&nbsp;Mónica L. Chávez-González ,&nbsp;Koka Zongo ,&nbsp;Kolawole Banwo ,&nbsp;Alaa Kareem Niamah ,&nbsp;Cristobal Noe Aguilar","doi":"10.1016/j.jksus.2024.103508","DOIUrl":"10.1016/j.jksus.2024.103508","url":null,"abstract":"<div><div>Whey is an excellent source of proteins, with a high biological value and essential elements in addition to the proteins it contains. Additionally, it possesses a number of characteristics that are exclusive to it. Whey has been “rediscovered” in recent years and is now being used in a wider variety of food recipes as a result of the features discussed here in the present review paper. It’s possible that using whey instead of the “nutrient goldmine” will be more “economical.” Consumers who are educated on the role that whey plays in human nutrition and are aware of its significance are more likely to be interested in purchasing food products that include whey. Due to the nutritional and functional features that whey possesses, it has been included into a wide variety of food compositions, such as dairy-based products, biofunctional components, confectionary products, and beverages that are both refreshing and nutritious. In this review, several types of food products and beverages containing whey that have been produced so far by researchers from all over the world are described, along with their processing characteristics, sensory attributes, and commercial potential. Moreover, this paper delves into the potential applications of probiotic and functional whey-based products within the realms of biofunctional and therapeutic relevance.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103508"},"PeriodicalIF":3.7,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of Th1/Th2 cytokine balance in predicting treatment outcomes and disease severity in tuberculosis","authors":"Gopinath Ramalingam ,&nbsp;Javed Masood Khan ,&nbsp;Sharmila Jasmine ,&nbsp;Gowsalya Saminathan ,&nbsp;Elanchezhiyan Manickan ,&nbsp;Ponnulakhmi Rajagopal ,&nbsp;Vishnu Priya Veeraraghavan ,&nbsp;Selvaraj Jayaraman","doi":"10.1016/j.jksus.2024.103538","DOIUrl":"10.1016/j.jksus.2024.103538","url":null,"abstract":"<div><div>Tuberculosis (TB) is an age-old disease that remains a significant global public health issue. The protective response to Mycobacterium tuberculosis (MTB) is a complex and multifaceted process involving several components of the immune system, primarily driven by the cooperation between macrophages and T-cell populations. Various animal and human studies have well established the influential roles that cytokines and chemokines play in determining the outcome of MTB infection. The study focused on assessing the influence of Th1 and Th2 responses in tuberculosis by examining the current cytokine profiles in TB patients, emphasizing Th1 and Th2 cytokines, and comparing these profiles with those of patients undergoing treatment and a control group. Additionally, the relationship between cytokine status and the patients’ sex and age was assessed. The analysis of Th1/Th2 cytokines revealed a dichotomy between untreated and treated conditions. The results showed that untreated individuals suffered from a Th1 cytokine deficiency. However, this condition was reversed following the administration of anti-TB antibiotics, with patients who received these drugs showing a shift towards a protective Th1 cytokine profile. Cytokines play a decisive role in various infectious diseases, and this study confirms that TB is among them. The findings from this research could pave the way for novel diagnostic and therapeutic approaches in tuberculosis research.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103538"},"PeriodicalIF":3.7,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A new self-organization of complex networks structure generalized by a new class of fractional differential equations generated by 3D-gamma function","authors":"Ibtisam Aldawish ,&nbsp;Rabha W. Ibrahim","doi":"10.1016/j.jksus.2024.103512","DOIUrl":"10.1016/j.jksus.2024.103512","url":null,"abstract":"<div><div>In this note, we suggest a generalization of gamma function to be 3D-gamma function. As a consequence, some special functions are generalized including the Mittag–Leffler function. Moreover, we utilize the generalized Mittag–Leffler to extend the AB-fractional calculus. Examples are introduced to cover our theory. The solvability of abstract Riccati equation is considered, and Hyers–Ulam stability is discovered in the sequel. Based on the new study, we design new stable of Self-organization in complex networks (SOCNs).</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103512"},"PeriodicalIF":3.7,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile bio-inspired fabrication of AgNPs from Salvia elegans leaf extract and determination of their cytotoxic DNA photocleavage potential","authors":"Mufarreh Asmari ,&nbsp;A.H. Shridhar ,&nbsp;Joy H. Hoskeri ,&nbsp;B. Vinay Kumar ,&nbsp;Nayef Abdulaziz Aldabaan ,&nbsp;Ibrahim Ahmed Shaikh ,&nbsp;Abdulaziz Hassan Alhasaniah ,&nbsp;Mater H. Mahnashi ,&nbsp;Arun Shettar ,&nbsp;Basheerahmed Abdulaziz Mannasaheb ,&nbsp;Aejaz Abdullatif Khan ,&nbsp;Amal Bahafi ,&nbsp;Uday M. Muddapur ,&nbsp;S.M.Shakeel Iqubal","doi":"10.1016/j.jksus.2024.103536","DOIUrl":"10.1016/j.jksus.2024.103536","url":null,"abstract":"<div><div>This study introduces a sustainable method for producing silver nanoparticles (AgNPs), focusing on sustainability and environmental protection. The technique includes the use of <em>Salvia elegans</em> aqueous leaf extract as a reducing agent. In addition, the research investigates the dose-dependent degradation of pUC19 DNA by silver nanoparticles, which is facilitated by the generation of singlet oxygen. The presence of <em>S. elegans</em> extract results in significant color changes, going from a colorless state to a dark brown hue, serving as an indication of the synthesis of AgNPs. A range of experimental methods were employed to analyze the biogenic AgNPs, such as UV–visible absorption spectroscopy, X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM). The meticulously produced AgNPs demonstrate a high level of uniformity, featuring a spherical shape and a particle size of 60 nm. DNA photo-cleavage studies show that singlet oxygen plays a crucial role in triggering DNA damage caused by AgNPs, indicating their potential as powerful cytotoxic agents specifically aimed at cancer cells. Additional studies are required to clarify the effectiveness and specificity of AgNPs against various cancer cell types to assess their therapeutic potential. The cytotoxic effects of AgNPs, particularly in relation to DNA photocleavage, are of considerable interest in cancer research. This research holds promise for developing novel and sustainable cancer therapies based on the unique properties of biogenic silver nanoparticles.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103536"},"PeriodicalIF":3.7,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nanomedicine potential of Cymbopogon citratus Linn. –Biogenic synthesized silver nanoparticles: A study on antimicrobial and anticancer efficacy","authors":"Manikandan Ramasamy ,&nbsp;Ponmurugan Karuppiah ,&nbsp;Harini Ranganathan ,&nbsp;Sinouvassane Djearamane ,&nbsp;Ezhumalai Muthukrishnan ,&nbsp;Saminathan Kayarohanam ,&nbsp;Natarajan Arumugam ,&nbsp;Abdulrahaman I. Almansour ,&nbsp;Ling Shing Wong","doi":"10.1016/j.jksus.2024.103533","DOIUrl":"10.1016/j.jksus.2024.103533","url":null,"abstract":"<div><div>Green synthesis methods for making nanoparticles using plant extracts have gained considerable attention in recent years, particularly because of their potential applications in nanomedicine. Plant biosynthesized nanoparticles have shown noteworthy biomedical uses in comparison. The silver nanoparticle (AgNP) synthesized using extracts from the leaves and flowers of <em>Cymbopogon citratus Linn</em> was investigated for its antibacterial and anticancer properties. The biosynthesized AgNPs were characterized using UV–Vis, FTIR, DLS, EDX and SEM. The presence of alcohol, alkene, and phytochemicals in the AgNPs was confirmed using FTIR analysis. The investigation using SEM with EDX spectroscopy confirmed that the AgNPs were both pure and in the form of nanocrystals. Furthermore, AgNPs demonstrated significant antibacterial activity by efficiently suppressing bacterial growth. The biosynthesized AgNPs exhibited a concentration-dependent reduction in the lung cancer-A549 cell growth. The ethanolic extracts of <em>C. citratus</em> flower-synthesized AgNPs contain a wide range of phytochemical constituents. These components have been shown to effectively modulate antibacterial and anticancer activities, superior to<!--> <!-->the effects of leaf extracts synthesized AgNPs. Consequently, additional research is required to investigate the potential biomedical applications of these biosynthesized AgNPs.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103533"},"PeriodicalIF":3.7,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of structural architecture in western Saudi Neom City area, northwestern Arabian Plate: Field investigation","authors":"Ali Y. Kahal,&nbsp;Essam Abd El-Motaal","doi":"10.1016/j.jksus.2024.103532","DOIUrl":"10.1016/j.jksus.2024.103532","url":null,"abstract":"<div><div>Saudi Neom City is being constructed as an urban mega-project in the northwestern part of the Arabian plate at the southeastern part of the NNE-oriented sinistral Dead Sea continental transform fault that links the NNW-oriented Red Sea Rift to the Zagros collision through the NE-oriented sinistral East Anatolian Fault. The present study aims to detect and analyze the different structural elements in the western Neom city. It also attempts to provide valuable data to help decision-makers for better achievement of such vital projects. From field investigation, the study area mainly comprises Neogene sedimentary sequence and exhibits a complex structural architecture represented by extensional- and wrench-style deformations. Different fault orientations (NNW–SSE striking extensional faults, WNW–ESE and ENE–WSW striking oblique-slip faults, and NNE–SSW and NNW–SSE striking strike-slip faults) dissect the western Neom area. Individual NNW-oriented Red Sea Rift-related extensional faults and fault blocks are antithetically tilted to the northeast. The sinistral movement onset along the Dead Sea Transform Fault postdates the Lower Miocene Burqan Formation deposition. Furthermore, the sinistral strike-slip regime of the western Neom area involves extensional structures, including normal faults, contractional structures (folds and reverse faults), and structures representing horizontal shear on near-vertical planes. NNW-oriented negative flower structures and forced folding occur along a synthetic NNW-oriented sinistral strike-slip fault set. Contractional structures are expressed by sets of NE-oriented left-handed en echelon-arranged folds in the Middle Miocene deposits. A proposed strain ellipse reveals these structures are associated with the NNE-oriented sinistral Dead Sea Transform Fault. The complexity of the structural architecture of the western Neom area can be attributed to its geologic setting under the influence of the Red Sea extensional rifting followed by the tectonic activity along the Dead Sea transform faulting. It is recommended that the structural attributes investigated, especially the geographic distribution of brittle structures (faults and fractures), be considered during the construction of Neom City.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103532"},"PeriodicalIF":3.7,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Anti-inflammatory and antioxidant activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile","authors":"Vaithilingam Sasikala ,&nbsp;Vadivelu Balachandran ,&nbsp;Natarajan Elangovan ,&nbsp;Sinouvassane Djearamane ,&nbsp;Natarajan Arumugam ,&nbsp;Ling Shing Wong ,&nbsp;Saminathan Kayarohanam","doi":"10.1016/j.jksus.2024.103526","DOIUrl":"10.1016/j.jksus.2024.103526","url":null,"abstract":"<div><div>Density Functional Theory (DFT) and Molecular docking are pivotal computational techniques in modern chemistry and drug design. This work investigates the electronic structure and reactivity of 2-thiophenecarbonitrile (2TCN) with an emphasis on important factors such as HOMO-LUMO energy gap, MEP, Mulliken atomic charges, natural population analysis, and Mutiwfn (ELF, LOL, ALIE, and RDG) analysis. The MEP and FMO studies were calculated in various solvents like acetonitrile, water, gas, and methanol. The anti-inflammatory and antioxidant investigations revealed substantial activities by 2TCN. Additionally, molecular docking studies are performed to elucidate the binding interaction between the compound and target proteins, providing insights into its potential therapeutic mechanisms. The results demonstrate the binding energies, interaction residues, and the most favorable docking poses. This approach underscores the integration of theoretical and computational methods in advancing molecule design and therapeutic discovery.</div></div>","PeriodicalId":16205,"journal":{"name":"Journal of King Saud University - Science","volume":"36 11","pages":"Article 103526"},"PeriodicalIF":3.7,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}