Journal of Biomolecular Structure & Dynamics最新文献

{"title":"Assessing the potential of <i>Psidium guajava</i> derived phytoconstituents as anticholinesterase inhibitor to combat Alzheimer's disease: an <i>in-silico</i> and <i>in-vitro</i> approach.","authors":"Kunal Bhattacharya, Atanu Bhattacharjee, Manodeep Chakraborty","doi":"10.1080/07391102.2024.2301930","DOIUrl":"10.1080/07391102.2024.2301930","url":null,"abstract":"<p><p>Acetylcholinesterase (AChE) inhibitors play a crucial role in the treatment of Alzheimer's disease. These drugs increase acetylcholine levels by inhibiting the enzyme responsible for its degradation, which is a vital neurotransmitter involved in memory and cognition. This intervention intermittently improves cognitive symptoms and augments neurotransmission. This study investigates the potential of <i>Psidium guajava</i> fruit extract as an acetylcholinesterase (AChE) inhibitor for Alzheimer's disease treatment. Molecular characteristics and drug-likeness were analyzed after HR-LCMS revealed phytocompounds in an ethanolic extract of <i>Psidium guajava</i> fruit. Selected phytocompounds were subjected to molecular docking against AChE, with the best-docked compound then undergoing MD simulation, MMGBSA, DCCM, FEL, and PCA investigations to evaluate the complex stability. The hit compound's potential toxicity and further pharmacokinetic features were also predicted. Anticholinesterase activity was also studied using <i>in vitro</i> assay. The HR-LCMS uncovered 68 compounds. Based on computational analysis, Fluspirilene was determined to have the highest potential to inhibit AChE. It was discovered that the Fluspirilene-AChE complex is stable and that Fluspirilene has a high binding affinity for AChE. Extract of <i>Psidium guajava</i> fruit significantly inhibits AChE (88.37% at 200 μg/ml). It is comparable to the standard AChE inhibitor Galantamine. Fluspirilene exhibited remarkable binding to AChE. <i>Psidium guajava</i> fruit extract demonstrated substantial AChE inhibitory activity, indicating its potential for Alzheimer's treatment. The study underscores natural sources' significance in drug discovery.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4240-4257"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139417199","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational-guided approach for identification of PI3K alpha inhibitor in the treatment of hepatocellular carcinoma by virtual screening and water map analysis.","authors":"Subham Das, Debojyoti Halder, R S Jeyaprakash","doi":"10.1080/07391102.2023.2300131","DOIUrl":"10.1080/07391102.2023.2300131","url":null,"abstract":"<p><p>Hepatocellular carcinoma (HCC) is one of the most deadly disorders, with a relative survival rate of 36% in the last 5 years. After an extensive literature survey and pathophysiology analysis, PI3Kα was found to be a promising biological target as PIK3CA gene upregulation was observed in HCC, resulting in the loss of apoptosis of cells, which leads to uncontrollable growth and proliferation. Due to superior selectivity and promising therapeutic activity, the PI3K-targeted molecule library was selected, and the ligand preparation was executed. The study mainly focused on e-pharmacophore development, virtual screening and receptor-ligand docking analysis. Then, MMGBSA and ADME prediction analysis was performed with the top 10 molecules; for further analysis of ligand-receptor binding affinity at the catalytic binding site, induced fit docking was performed with the top two molecules. The analysis of quantum chemical stability descriptors, i.e., frontier molecular orbital analysis, was performed followed by molecular dynamics simulation of 100 ns to better understand the ligand-receptor binding. In this study, water map analysis played a significant role in the hit optimization and analysis of the thermodynamic properties of the receptor-ligand complex. The two hit molecules K894-1435 and K894-1045 represented superior docking scores, enhanced stability, and inhibitory action targeting Valine 851 amino acid residue at the catalytic binding site. Hence, the study has significance for the quest for selective PI3Kα inhibitors through the process of hit-to-lead optimization.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"3886-3908"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139403029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"ZINC1797251, a novel natural product small molecule targets viral oncoprotein E6 in human papillomavirus-16 positive cervical cancer cells.","authors":"Ashish Kumar","doi":"10.1080/07391102.2025.2497459","DOIUrl":"https://doi.org/10.1080/07391102.2025.2497459","url":null,"abstract":"<p><p>Cervical cancer burden due to recurrent human papillomavirus (HPV) infections necessitates the urgent need to impede viral proliferation targeting the oncogene E6 of the high-risk serotype HPV16. This study aims to identify a small molecule from a natural product library that could prevent a tumorigenic complex of E6 with p53 in HPV16-positive cervical cancer cells. <i>In silico</i> methods such as high-throughput virtual screening (HTVS) of natural product like library ZINC database followed by atomistic molecular dynamics (MD) simulations were performed to identify lead natural compound. This was validated with <i>in vitro</i> analysis using HPV16 positive SiHa cells and CaSki cells by MTT and flow cytometry assays. Virtual screening identified top 10 compounds with high affinity for HPV16 E6. The docking scores, Protein-Ligand Interaction Profiler analysis, MD simulation and molecular mechanics Poisson Boltzmann surface area-based binding energy estimation narrowed down the search to ZINC1797251, a molecule with stable binding, low energy scores and consistent H-bonds, establishing that it could prevent interaction of p53 and E6. ZINC1797251 inhibited the proliferation of SiHa and CaSki cells with a G_I50 values of 615.40 and 417.30 nM, respectively. The compound reduced HPV16 E6, while increased p53 positive populations in SiHa and CaSki cells. Treatment with ZINC1797251 induced the G₁ cell phase arrest and promoted early and late phase apoptosis in these cells. The restoration of tumor inhibitory activity of p53 in HPV-infected cervical cancer cells to promote apoptosis could be achieved using the ZINC molecule-ZINC1797251. However, further studies are deemed essential for further developments.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"1-13"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144011865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, molecular docking, and molecular dynamic simulation studies of new 1,3,4-thiadiazole derivatives as potential apoptosis inducers in A549 lung cancer cell line.","authors":"Leyla Yurttaş, Asaf Evrim Evren, Huda AlChaib, Halide Edip Temel, Gülşen Akalin Çiftçi","doi":"10.1080/07391102.2023.2300125","DOIUrl":"10.1080/07391102.2023.2300125","url":null,"abstract":"<p><p>1,3,4-Thiadiazoles are structures that are bioisosteres of 1,3,4-oxadiazole and pyrimidine ring, which are found in the structure of many drugs and anticancer active newly studied derivatives. In the past, high effect profiles have been observed in many molecules created, based on the anticancer effects of the 2-amino-1,3,4-thiadiazole (NSC 4728) molecule and acetazolamide molecules. Focusing on these molecules and evaluating them in terms of mechanistic effects, twelve new <i>N</i>-[5-((3,5-dichlorophenoxy) methyl]-1,3,4-thiadiazole derivatives (<b>3a-3i</b>) were synthesized and their biological activities were investigated in lung cancer cells. The anticancer effects of the compounds were evaluated on the A549 and L929 cell lines. Compound <b>3f</b>, namely 2-[(5-chlorobenzotiyazol-2-yl)thio]-<i>N</i>-[5-[(3,5-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]acetamide, showed better activity than cisplatin, exhibiting high inhibitory potency (IC₅₀: <0.98 μg/mL) and selectivity against A549 cell line even at the lowest concentration tested. Compounds <b>3c</b>, <b>3f</b>, and <b>3h</b> with the lowest IC₅₀ values of the compounds exhibited an excellent percentage of apoptosis between 72.48 and 91.95% compared to cisplatin. The caspase-3 activation and mitochondrial membrane potential change of the aforementioned three compounds were also studied. Moreover, matrix metalloproteinase-9 (MMP-9) inhibition potential of all final compounds was also investigated and IC₅₀ values for compounds <b>3b</b> and <b>3g</b> were identified as 154.23 and 107.28 µM. Molecular docking and molecular dynamic simulation studies for MMP-9 enzyme inhibition were realized on these compounds and the nitrogen atoms of amide and thiadiazole moieties' ascertained that they play a key role in chelating with Zn metal, at the same time, (thio)ether moieties allow conformational change resulting in the ligand can make more stable contacts.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"3814-3829"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139080588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into the conformational, secondary structural, dynamical and hydration pattern changes of glucose mediated glycated HSA: a molecular dynamics approach.","authors":"Jayanth Jeevanandam, N Arul Murugan, N T Saraswathi","doi":"10.1080/07391102.2024.2301749","DOIUrl":"10.1080/07391102.2024.2301749","url":null,"abstract":"<p><p>The robust structural nature of human serum albumin (HSA) is responsible for its multifarious functional property. The site specific glycation of HSA due to hyperglycaemia (excess glucose) causes structural changes which have an impact on the functioning of the protein. This work investigates the effects of glucose-mediated glycation in the altered inter-domain motion, distorted binding site conformation and modified hydration patterns, Trp214 orientation, and secondary structure transition using simulation approach. Here we have observed an increase of turns in the helices of glycated HSA, which modulates the open-close conformation of Sudlow I & II. The secondary structure changes of glycated HSA indicate plausible reduction in the alpha helical content in the helices which participates in ligand binding. It also affects geometrical features of drug binding sites (Sudlow I and II) such as volume and hydration. We found that glycation disturbs domain specific mobility patterns of HSA, a substantial feature for albumin drug binding ability which is also correlated with changes in the local environment of Trp214.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4125-4137"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139424820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational exploration of allosteric inhibitors targeting CDK4/CDK6 proteins: a promising approach for multi-target drug development.","authors":"Mahmood Khan, Kamaljot Singh, Sara Khan, Basharat Ahmad, Aneela Khushal, Sun Yingning","doi":"10.1080/07391102.2023.2300121","DOIUrl":"10.1080/07391102.2023.2300121","url":null,"abstract":"<p><p>Cyclin-dependent kinases (CDKs) play a pivotal role in orchestrating the intricate regulation of the cell cycle, a fundamental process governing cell growth and division. In particular, CDK4 and CDK6 are critical for the transition from the G1 phase to the S phase, where Deoxyribonucleic acid (DNA) replication occurs, and their dysregulation is linked to various diseases, notably cancer. While ATP-binding site inhibitors for CDKs are well-documented, this study focuses on uncovering allosteric inhibitors, providing a fresh perspective on CDK inhibition. Computational techniques were employed in this investigation, utilizing Molecular Operating Environment (MOE) for virtual screening of a drug-like compound library. Moreover, the stability of the most promising binding inhibitors was assessed through Molecular Dynamics (MD) simulations and MMPBSA/MMGBSA analyses. The outcome reveals that three inhibitors (C1, C2, and C3) exhibited the strongest binding affinity for CDK4/CDK6, as corroborated by docking and simulation analyses. The computed binding energies ranged from -6.1 to -7.6 kcal/mol, underscoring the potency of these allosteric inhibitors. Notably, this study identifies key residues (PHE31, HIS95, HIS100, VAL101, ASP102, ASP104, and THR107) that play pivotal roles in mediating inhibitor binding within the allosteric sites. Among the findings, the C1-CDK4 complex and C2-CDK6 complex emerge as particularly promising inhibitors, exhibiting high binding energies, favorable interaction patterns, and sustained presence within the active site. This study contributes significantly to the pursuit of multi-target drugs against CDK4/CDK6 proteins, with potential implications for the development of innovative therapies across various disorders, including cancer and other cell cycle-related conditions.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"3783-3801"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139087030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pharmaceutical manifestation of Knoevenagel condensed metal (II) complexes through virtual, <i>in vitro</i> and <i>in vivo</i> assessments.","authors":"Samuel Michael, Porkodi Jeyaraman, Bhuvaneswari Marimuthu, Rajasekar Rajamanikam, Radha Thanasamy, Karuppiah Arunsunai Kumar, Liviu Mitu, Natarajan Raman","doi":"10.1080/07391102.2023.2301059","DOIUrl":"10.1080/07391102.2023.2301059","url":null,"abstract":"<p><p>Sulphur containing compounds possess a great deal of interest due to wide range of beneficial activities towards biotic species. This work also deals with the study of biological examination of newly synthesized sulphur containing Cu(II) and Zn(II) complexes derived from (E)-4-(phenylimino)-3-((E)-1-(phenylimino)ethyl)pent-2-ene-1-thiol Schiff bases. Moreover, the DNA nuclease efficiency of the synthesized metal complexes is studied by UV absorption studies, Fluorescence studies, Viscosity and CV titrations which confirm the intercalative mode of binding. Pharmacokinetic studies and drug like activity of these compounds are screened with the help of SWISS ADME online freeware. Their morphological nature is corroborated by various spectral techniques. Optimized geometry and biologically accessible nature of the synthesized compounds are investigated by Gaussian 09 W software. Interestingly, molecular docking studies are carried out against cancer DNA and 6J10 cancer cell. Anti-inflammatory and <i>in vitro</i> antioxidant activities have been studied to validate the theoretical prediction. Based on these preliminary pharmacological activities, the <i>in vitro</i> cytotoxicity and <i>in vivo</i> antitumor activities are examined using MCF-7, HeLa, Hep-2, HepG-2 and Ehrlich ascites carcinoma (EAC) cell lines. All the above examinations reveal that the nitro substituted transition metal complexes possess higher biological bustle.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4028-4042"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139377690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screening and unveiling antibacterial mechanism of dandelion phenolic extracts against <i>Staphylococcus aureus</i> by inhibiting intracellular Na⁺-K⁺ ATPase based on molecular docking and molecular dynamics simulation.","authors":"Xuefeng Xu, Xiang Wang, Pujun Xie","doi":"10.1080/07391102.2023.2300123","DOIUrl":"10.1080/07391102.2023.2300123","url":null,"abstract":"<p><p><i>Staphylococcus aureus</i> is one of the most frequently food-contaminated incidence of healthcare-associated Gram-positive bacteria. The antibacterial function and mechanism of phenolic compounds from dandelion are still unclear. Herein, this work aims to screen one of dandelion phenolic extracts with the strongest antibacterial function from its organ such as flower, stem, leaf and root, and to reveal its antibacterial mechanism. The results indicated dandelion flower phenolic extract (DFPE) containing the highest content of caffeic acid, followed by luteolin and luteolin-7-O-glucoside. They, especially caffeic acid and luteolin-7-O-glucoside, played a key role in making the bacterial cellular-membrane ruptured against the bacteria. The leakage of the intracellular substances (adenosine triphosphate and Na⁺-K⁺ ATPase) was further confirmed. Conventional hydrogen bond, pi-anion, pi-alkyl were involved in the interaction between caffeic acid or luteolin-7-O-glucoside and Na⁺-K⁺ ATPase. Additionally, the dynamic equilibrium of the liganded ATPase complex were achieved after 105 ns, and the lower values from the radius of gyration and solvent accessible surface area in the complex demonstrated the highly tight and compact structure of the liganded protein. The highest free binding energy (ΔG_bind = -47.80 kJ/mol) between Na⁺-K⁺ ATPase and luteolin-7-O-glycloside was observed. Overall, DFPE can be used as an effective anti-bacterial agent due to the contribution of its bioactive ingredients such as caffeic acid and luteolin-7-O-glucoside for membrane-breaking.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"3802-3813"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139087023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"GSLAlign: community detection and local PPI network alignment.","authors":"Umair Ayub, Hammad Naveed","doi":"10.1080/07391102.2024.2301757","DOIUrl":"10.1080/07391102.2024.2301757","url":null,"abstract":"<p><p>High throughput protein-protein interaction (PPI) profiling and computational techniques have resulted in generating a large amount of PPI network data. The study of PPI networks helps in understanding the biological processes of the proteins. The comparative study of the PPI networks helps in identifying the conserved interactions across the species. This article presents a novel local PPI network aligner 'GSLAlign' that consists of two stages. It first detects the communities from the PPI networks by applying the GraphSAGE algorithm using gene expression data. In the second stage, the detected communities are aligned using a community aligner that is based on protein sequence similarity. The community detection algorithm produces more separable and biologically accurate communities as compared to previous community detection algorithms. Moreover, the proposed community alignment algorithm achieves 3-8% better results in terms of semantic similarity as compared to previous local aligners. The average connectivity and coverage of the proposed algorithm are also better than the existing aligners.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4174-4182"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139424819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"<i>In silico</i> and <i>in vitro</i> studies: investigating the chemical composition, DFT, molecular docking, and dynamic simulation of <i>Satureja candidissima (Munby) Briq</i> essential oil as a potential antibacterial agent.","authors":"Ainayat Ellah Saidi, Nebia Bouzidi, Mohammed Ziane, Mohammed Gherib, Chaimaa Rahila, Marius Mioc","doi":"10.1080/07391102.2024.2301742","DOIUrl":"10.1080/07391102.2024.2301742","url":null,"abstract":"<p><p>This study aimed to investigate the chemical composition and antibacterial properties of the essential oil (EO) derived from the aerial parts of <i>Satureja candidissima (Munby) Briq</i> (SC), as well as the mechanisms of interaction between SCEO chemical components and target proteins related to antibacterial activity mechanisms using a molecular docking approach, and for more accuracy molecular dynamic simulation and DFT calculations were carried out. The GC-MS technique was used to analyze the chemical composition of SCEO. The results showed that SCEO contained various chemical compounds, with pulegone being identified as the major component (53.26%). The results also indicated the presence of (+)-menthone (11.02%), borneol (4.43%), 2-cyclohexen-1-one, 3-methyl-6-(1-methylethylidene) (2.50%), and 3-octanol (2.09%). The study revealed that the SCEO displayed antibacterial activity against all tested gram-positive bacteria. To further understand the mechanism behind its antibacterial activity, <i>in silico</i> molecular docking studies were performed. The results indicated that the antibacterial effect of SCEO compounds could be due to the combination with enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (PDB ID: 4ALL) in a variety of ways. The molecular dynamics simulation analysis yielded favorable outcomes for the docked complex involving 1<i>H</i>-cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene, and 1,4,7-tetramethyldecahydro-1<i>H</i>-cyclopropa[e]azulen-4-ol with enoyl-[acyl-carrier-protein] reductase [NADPH]. Geometry optimization, coupled with Density Functional Theory (DFT), can be employed to assess the importance of quantum chemical descriptors in elucidating potential antibacterial activity. Quantum descriptors were computed based on <i>E</i>_HOMO and <i>E</i>_LUMO. The results of this study provide important insights into the potential use of <i>Satureja candidissima (Munby) Briq</i> EO as antibacterial agent.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4043-4062"},"PeriodicalIF":2.7,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139402995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}