Chemical Physics Impact最新文献

{"title":"Development of Trp-AuNPs-rGO based electrochemical active biosensing interface for dopamine detection","authors":"Jyoti Varma ,&nbsp;Karan Singh Maan ,&nbsp;Sagra Mohiuddin ,&nbsp;Fulden-Ulucan Karnak ,&nbsp;Jagriti Narang ,&nbsp;Sudheesh K. Shukla ,&nbsp;Ajit Sharma ,&nbsp;Meenakshi Choudhary","doi":"10.1016/j.chphi.2024.100726","DOIUrl":"10.1016/j.chphi.2024.100726","url":null,"abstract":"<div><div>Neurotransmitters are essential for learning, mental alertness, blood flow, and emotions. An imbalance of neurotransmitters in the human system causes neurological disorders. An imbalance of dopamine, a neurotransmitter, can cause severe diseases such as Parkinson's disease, restless legs syndrome, depression, schizophrenia, and attention deficit hyperactivity disorder (ADHD). Dopamine detection is essential but requires high sensitivity, temporal resolution, and favorable electrochemical techniques for the sensing mechanism. The ultrasensitive and selective real-time diagnosis of dopamine depends on the fabrication of a brain-on-a-chip model. Prior to fabrication of this device, it is very essential to develop a novel metal nanomaterial that exhibits biocompatibility and fast detection and is capable of improving the quality of the device. In this respect, we prepared amino acid-reduced gold nanoparticles that were supported by reduced graphene oxide. The prepared composite has been characterized by various techniques for internal and external morphology. The electrochemical behavior was examined on a glassy carbon electrode via various electrochemical techniques by a potentiostat instrument towards the diagnosis of dopamine at a micromolar level in the presence of its interference. Finally, as expected, we found 43.59 μAμM−1cm-2 sensitivity toward DA in the linear range of 1-11 μM. Trp-AuNPS-rGO shows promising results toward the diagnosis of dopamine in the presence of its interference and proves that this nanomaterial will be very promising toward the fabrication of a brain-on chip.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100726"},"PeriodicalIF":3.8,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319287","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, characterization and application of hydrogel for cancer treatment","authors":"Nidhi Jain ,&nbsp;Mona Kejariwal ,&nbsp;Faisal Islam Chowdhury ,&nbsp;I.M. Noor ,&nbsp;Serguei Savilov ,&nbsp;M.Z.A. Yahya ,&nbsp;Markus Diantoro ,&nbsp;Pramod K Singh","doi":"10.1016/j.chphi.2024.100737","DOIUrl":"10.1016/j.chphi.2024.100737","url":null,"abstract":"<div><p>The purpose of this review paper is to provide a comprehensive overview of hydrogels in cancer therapy. This aims to explore the definition of hydrogels and their unique characteristics of hydrogel, role of hydrogel in cancer therapy, cancer therapy treatment approaches, challenges in cancer therapy, that make them suitable for use in cancer treatment. It seeks to emphasize on the integration of innovative approaches and new technologies in addressing the challenges of conventional cancer therapies and to highlight their potential to revolutionize cancer treatment approaches. The review will delve into different types of hydrogels, methods of preparation of hydrogel including natural and synthetic hydrogels, providing insights into their characteristics, synthesis methods, and tenability. Furthermore, it will examine the diverse applications of hydrogels in cancer therapy, such as drug delivery systems, tissue engineering, localized therapy, and combination therapies.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100737"},"PeriodicalIF":3.8,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002810/pdfft?md5=f480adac15bd730d7e33585b8d9c535f&pid=1-s2.0-S2667022424002810-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232015","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":"The influence of nano structuring and combined doping (Ag and Sb) on the thermoelectric properties of PbTe thin films","authors":"L. Kungumadevi ,&nbsp;G. Hema Chandra","doi":"10.1016/j.chphi.2024.100736","DOIUrl":"10.1016/j.chphi.2024.100736","url":null,"abstract":"<div><p>Nanocrystalline PbTe and Ag &amp; Sb co-doped PbTe thin films are prepared using an integrated physical-chemical approach by evaporating chemically synthesized PbTe and Ag &amp; Sb co-doped PbTe nanopowders on glass substrates. The X-Ray Diffractogram (XRD) reveals that all samples are NaCl-type structure and the structural parameters such as crystallite size D, dislocation density <span><math><mi>δ</mi></math></span>, strain <span><math><mrow><mi>ε</mi></mrow></math></span>, lattice constant, volume of the cell and number of crystallites are calculated and reported the results. The crystallite size of the films is around 24 nm. The absolute value of the Seebeck coefficient of nanocrystalline PbTe and Ag and Sb co-doped PbTe thin films is 1.069 mV/K and 0.569 mV/K respectively and the positive values indicate their <em>p</em>-type conductivity of the film. The values of Seebeck coefficient and power factor are higher than that of bulk which implies an enhancement in the thermoelectric properties with a reduction in the particle size and co doping.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100736"},"PeriodicalIF":3.8,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002809/pdfft?md5=01e534a191797c2a659d6bf14b23e105&pid=1-s2.0-S2667022424002809-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142239499","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":"Structural analysis and spectroscopic characterization of melanin-alginate films","authors":"Lidia Elizabeth Verduzco-Grajeda ,&nbsp;Nayeli Verali Solís-Delgadillo ,&nbsp;Andrea Guadalupe Romo Castañeda ,&nbsp;Monica Ortíz-Martínez ,&nbsp;Mariana Alfaro-Gómez","doi":"10.1016/j.chphi.2024.100733","DOIUrl":"10.1016/j.chphi.2024.100733","url":null,"abstract":"<div><p>In this work, we present the spectroscopic and structural analysis of synthetic melanin incorporated within alginate films. We propose a synthesis methodology for alginate films with different concentrations of melanin. For this, Ca2<span><math><msup><mrow></mrow><mo>+</mo></msup></math></span>-crosslinked alginate films plasticized with glycerol (30% w/w) are used as a matrix to support melanin in a non-disolved state. The structural and morphological characteristics of the alginate-melanin films are evaluated. Furthermore, we analyze the structural and morphological characteristics of the obtained films and analyze their spectroscopic characteristics from the ultraviolet to the terahertz bands of the electromagnetic spectrum. This work demonstrates that alginate films are a viable option as a matrix for the analysis and characterization of non-dissolved melanin. Moreover, we determine the dependence of the analyzed physical and optical properties of the alginate-melanin films with respect to the melanin concentration and discuss the relevance of the observed changes. The analysis suggests the potential use of melanin-alginate films for further examination of non-dissolved melanin.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100733"},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002779/pdfft?md5=02b2a32d1be1c12e1899abea9618ab89&pid=1-s2.0-S2667022424002779-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169344","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":"Enhanced polyhydroxyalkanoate production from Mesobacillus aurentius: Statistical optimization, characterization and industrial application","authors":"Megha Mahajan ,&nbsp;M. Kamaraj ,&nbsp;Shanmugaselvam Gokilalakshmi ,&nbsp;T.G. Nithya ,&nbsp;Bhartendu Singla","doi":"10.1016/j.chphi.2024.100732","DOIUrl":"10.1016/j.chphi.2024.100732","url":null,"abstract":"<div><p>Synthetic plastics pose a major environmental threat and it is necessary to produce an alternative biopolymer. In the current study, the production of polyhydroxybutyrate (PHB) by <em>Mesobacillus aurentius</em> was enhanced using Response surface methodology (Box–Behnken design). This study explores the potential of aquabiofloc systems as a source of polyhydroxyalkanoates (PHB)-producing bacteria. The optimized medium conditions, as determined by Response Surface Methodology (RSM), included 18.68 g of sucrose, 4.0 g of yeast, an incubation period of 69.57 h, and a pH of 7.1. The ANOVA results revealed that the model developed for predicting PHA yield was highly significant (<em>p</em> &lt; 0.05). The predicted PHA yield was 63.12%, while the experimental yield was 65.35%. The maximum production of PHA was obtained with sucrose and yeast as carbon and nitrogen sources. The extracted polymer was characterized using UV, FTIR, ¹H NMR, and SEM-EDAX analysis confirming the polymer to be PHB. The thermal stability of the produced PHA showed degradation temperatures ranging from 310 °C. The mechanical properties of the extracted PHA were also assessed, demonstrating tensile strength and viscosity of 22.4 MPa and 1.23 MPa. respectively. The antimicrobial activity of the produced PHA was evaluated, demonstrating significant inhibitory effects against both Gram-positive and Gram-negative bacterial strains as well as fungal strains. The Cytotoxicity assessment in HepG2 cells indicated that PHB is less toxic in nature. The findings highlight the promising role of marine bacteria, <em>Mesobacillus aurentius</em>, in the development of environmentally friendly biopolymers. This bacterium represents a novel candidate for PHB production, offering a potential alternative to petroleum-based plastics.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100732"},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002767/pdfft?md5=0ff3292843fc6b47540d3ca7a04068cf&pid=1-s2.0-S2667022424002767-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142171591","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":"Exploring the anticancer properties of indole pyrimidine derivatives: Synthesis, structural insights, docking analysis, and in vitro evaluation","authors":"HM Pallavi ,&nbsp;VH Kameshwar ,&nbsp;Fares Hezam Al-Ostoot ,&nbsp;Shaukath Ara Khanum","doi":"10.1016/j.chphi.2024.100730","DOIUrl":"10.1016/j.chphi.2024.100730","url":null,"abstract":"<div><p>The nitrogen containing heterocyclic and chalcones moiety widely recognized as favorable combination of diagnostic and therapeutic facilities in medicinal chemistry. In particular, indole analogs play a very important medicinal role in pharmacology activities, hence, drugs like pindolol, indomethacin, oxypertine, ellipticine, arbidol and ate viridine are well known in market. In this view, the title compounds <strong>4(a-j)</strong> were synthesized in good yield. The purified compounds were explained by spectroscopic procedures (FT-IR, 1H NMR, 13CNMR, and LC-MS), and lastly, all synthetic compounds have <em>in-vitro</em> efficacy assessed against the HeLa human cervical cancer and MCF-7 human breast cancer cell lines, and their efficacy was compared to that of the well-known anticancer drug methotrexate (Methotrexate). Compounds <strong>4a, 4b, 4c</strong>, and <strong>4e</strong> from the series (<strong>4a-j</strong>) demonstrated the most notable inhibitory activity. The cytotoxicity evaluation of these newly synthesized compounds revealed that <strong>4a, 4b, 4c</strong>, and <strong>4e</strong> were the most toxic to HeLa cells, with IC50 values for growth inhibition of 20.41 ± 3.14, 23.54 ± 3.27, 24.77 ± 2.14, and 26.10 ± 1.58, respectively. These compounds exhibited an even stronger growth-inhibitory effect on MCF-7 cells, with IC₅₀ values of 18.84 ± 2.69, 19.45 ± 3.14, 22.83 ± 2.68, and 21.80 ± 1.68, respectively. In comparison, methotrexate (Methotrexate) showed IC50 values of 28.29 ± 1.0 for HeLa cells and 45.08 ± 2.61 for MCF-7 cells. Additionally, compounds <strong>4a, 4b, 4c</strong>, and <strong>4e</strong> played a crucial role in interacting with the catalytic domain of PDE3, demonstrating IC₅₀ values for PDE3A inhibition of 8.05 ± 1.27, 7.55 ± 2.14, 15.09 ± 1.54, and 17.12 ± 3.14, respectively. These results are compared with Cilostazol, a known PDE inhibitor, which exhibited an IC50 of 0.00368 ± 3.14. <em>In-silico</em> studies revealed that compounds (<strong>4a, 4b,</strong> and <strong>4c</strong>) are comparatively very efficient in binding with PDE3A which was further validated with MMGBSA and MDSs.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100730"},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002743/pdfft?md5=b9f6f78b15f2fdb4ebcaaaf03a29c7ab&pid=1-s2.0-S2667022424002743-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142239497","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":"Pharmacophore-based approach for the identification of potent inhibitors against LpxC Enzyme from Salmonella Typhi","authors":"Mohammad Z. Ahmed ,&nbsp;Ali S. Alqahtani ,&nbsp;Prakash kumar Shukla ,&nbsp;Sanjit Kumar ,&nbsp;Sudhir Kumar Pal","doi":"10.1016/j.chphi.2024.100729","DOIUrl":"10.1016/j.chphi.2024.100729","url":null,"abstract":"<div><p>Antimicrobial resistance (AMR) is currently a global health concern, mostly caused by microorganisms like bacteria, viruses, parasites, and fungi that acquire resistance to antimicrobial drugs. <em>Salmonella</em> is responsible for a variety of diseases but mainly cause typhoid. The primary concern is the rise in resistance in both non-typhoid and typhoid strains of this species. To address this issue, it is necessary to identify novel targets and strategies for the development of new antibacterial drugs. Lipid A, a strong bacterial endotoxin that modulates the immune system in human, is a key component of the virulence factor generated during the <em>salmonella</em> infection. Lipid A is synthesized in case of Gram-negative bacteria by cascade of nine enzyme pathway. The second step in case of Lipid A biosynthesis, catalysed by LpxC, a Zn⁺ dependent metallo-amidase considered as rate limiting step. In this manuscript we have used protein-ligand interaction fingerprint (PLIF)–derived pharmacophore models to screen small molecules (natural products library from Zinc database, Asinex database, Thiophene analogues) against <em>Salmonella typhi</em> LpxC (<em>St</em>LpxC). Further top hit molecules were subjected to MD-simulation and ADMET studies. We identified three optimal compounds, s1_dl_mseq2, s1_ll_mseq2, and s2_ll_mseq8, that exhibit strong binding affinity towards the LpxC active site.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100729"},"PeriodicalIF":3.8,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002731/pdfft?md5=38d610f384d08307ef54819ef2fc5d74&pid=1-s2.0-S2667022424002731-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232014","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":"Silver doped Polypyrrole nanocomposite-based gas sensor for enhanced ammonia gas sensing performance at room temperature","authors":"Arunima Verma ,&nbsp;Tanuj Kumar ,&nbsp;Rahul Singhal","doi":"10.1016/j.chphi.2024.100722","DOIUrl":"10.1016/j.chphi.2024.100722","url":null,"abstract":"<div><p>Nanocomposite, which comprise organic and inorganic materials have gained increasing interest in the application for enhanced sensing response to both reducing and oxidation gases. In this study, a <span><span>nanocomposite</span><svg><path></path></svg></span> is chemical polymerization synthesized by reinforcing Ag <span><span>nanoparticles</span><svg><path></path></svg></span> with different concentration doped into the matrix of Polypyrrole (PPy). This <span><span>nanocomposite</span><svg><path></path></svg></span> is used as a sensing platform for ammonia detection with different concentration (ppm). The <span><span>homogeneous distribution</span><svg><path></path></svg></span> of Ag <span><span>nanoparticles</span><svg><path></path></svg></span> onto the PPy matrix provides a smooth and dense <span><span>surface area</span><svg><path></path></svg></span>, further accelerating the transmission of electrons. The <span><span>synergistic effect</span><svg><path></path></svg></span> of PPy@Ag matrix is responsible for the outstanding conductivity, compatibility and catalytic power of the proposed gas sensor. The structure, morphology, and surface composition of as-synthesized samples were respectively, examined via X-ray diffraction, field emission scanning electron microscopy, Ultraviolet-visible spectroscopy, Thermogravimetric analysis and Fourier transform infrared spectroscopy. The results indicated that sensor based on the PPy@Ag5 (2 gm) nanocomposite showed the highest response toward ammonia as compare to pure PPy at room temperature with a response value is 58 % to 100 ppm. Overall, the obtained findings demonstrated that the PPy@Ag nanocomposite are promising materials for gas sensing applications in environmental monitoring.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100722"},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002664/pdfft?md5=0a4506bcdd540b6820fb0bb0e9a01188&pid=1-s2.0-S2667022424002664-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163677","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":"Disrupting SARS-CoV-2: molecular dynamics insights into the role of human β-defensin 2 and α-defensin 5 peptides in membrane structure alteration","authors":"M.A. Dashti ,&nbsp;D. Mohammad-Aghaie ,&nbsp;O. Bavi","doi":"10.1016/j.chphi.2024.100727","DOIUrl":"10.1016/j.chphi.2024.100727","url":null,"abstract":"<div><p>As a part of the host-defense system of many organisms, defensins are considered a suitable option for treating infection agents. Using the molecular dynamics simulation, this work studied the effects of two important human antimicrobial peptides, human β-defensin 2 and human α-defensin 5 on the SARS-CoV-2 membrane. The results demonstrate that defensin peptides notably alter the bilayer membrane's structure and physicochemical activity leading to a hydrophobic mismatch that impacts transmembrane protein channel function. This study elucidates the antiviral mechanisms of defensins and their therapeutic potential, offering valuable insights for researchers in virology and public health seeking novel medications.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100727"},"PeriodicalIF":3.8,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002718/pdfft?md5=38beacab9faeb66a4e69783713ed4231&pid=1-s2.0-S2667022424002718-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142169181","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":"Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB","authors":"Rahul D. Jawarkar ,&nbsp;Suraj N. Mali ,&nbsp;Rahul G. Ingle ,&nbsp;Sami A. Al-Hussain ,&nbsp;Aamal A. Al-Mutairi ,&nbsp;Prashant Deshmukh ,&nbsp;Magdi E.A. Zaki","doi":"10.1016/j.chphi.2024.100720","DOIUrl":"10.1016/j.chphi.2024.100720","url":null,"abstract":"<div><p>Many human disorders include NF-kB signaling pathways, making IKK a therapeutic target in cancer treatment. Inflammatory illnesses and cancer are examples. COVID-19 is one of several triggers that stimulate NF-kB signaling. The activation of the NF-kB pathway is necessary for COVID-19 to cease its development. To learn more about the mechanism and structural features essential to IKK inhibition (IC₅₀), molecular modeling studies have been undertaken on experimentally reported 503. QSAR analysis explores certain reported and hidden structural features critical for IKKβ inhibition. The OECD guidelines guided the construction of the QSAR model, which achieved all the endorsed threshold values for all validation parameters (R²tr:0.81, R²LMO:0.80, and R²ext:0.78). The present QSAR study shows that IKK inhibitory activity is linked to the following structural features: lipophilic hydrogen atoms within 2 A units of the molecule's center of mass; ring nitrogen atoms within one bond of planar nitrogen atoms; ring carbon atoms exactly four bonds from the non-ring nitrogen atoms; planar nitrogen atoms exactly four bonds from sp2 hybridized carbon atoms; and so on. Pharmacophore modeling highlighted QSAR-identified structural characteristics. To investigate binding, we docked all 503 molecules. The observation indicates that the QSAR and molecular docking/pharmacophore modeling findings are in agreement. Following this, we conducted 200 ns of molecular dynamics simulation to validate the molecular docking protocol. MMGBSA analysis determined the binding energy of the dock complex. Thus, the current study found unique pharmacophoric properties that may assist in optimizing lead/hit compounds for anti-IKKβ activity.</p></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"9 ","pages":"Article 100720"},"PeriodicalIF":3.8,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667022424002640/pdfft?md5=b3837200b92b14ba7c76c4ca550933af&pid=1-s2.0-S2667022424002640-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230655","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}