Journal of Biomolecular Structure & Dynamics最新文献_第4页

Insights from in silico exploration of major curcumin analogs targeting human dipeptidyl peptidase IV. 针对人类二肽基肽酶 IV 的主要姜黄素类似物的硅学探索启示。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-23 DOI: 10.1080/07391102.2024.2306197

Miah Roney, Amit Dubey, Abdul Rashid Issahaku, Md Nazim Uddin, Aisha Tufail, Anke Wilhelm, Normaiza Binti Zamri, Mohd Fadhlizil Fasihi Mohd Aluwi

{"title":"Insights from in silico exploration of major curcumin analogs targeting human dipeptidyl peptidase IV.","authors":"Miah Roney, Amit Dubey, Abdul Rashid Issahaku, Md Nazim Uddin, Aisha Tufail, Anke Wilhelm, Normaiza Binti Zamri, Mohd Fadhlizil Fasihi Mohd Aluwi","doi":"10.1080/07391102.2024.2306197","DOIUrl":"10.1080/07391102.2024.2306197","url":null,"abstract":"The goal of this work is to use a variety of in-silico techniques to identify anti-diabetic agents against DPP-IV enzyme from five main curcumin analogues. To produce the successful molecules, five main curcumin analogues were docked into the active site of DPP-IV enzyme. In comparison to the control molecule (Saxagliptin, -6.9 kcal/mol), all the compounds have the highest binding affinity (-7.6 to -7.7 kcal/mol) for the DPP-IV enzyme. These compounds underwent further testing for studies on drug-likeness, pharmacokinetics, and acute toxicity to see the efficacy and safety of compounds. To assess the stability of the docking complex and the binding posture identified during the docking experiment, our study got THC as the lead compound, which was then exposed to 200 ns of molecular dynamic simulation and PCA analysis. Additionally, DFT calculations were conducted to determine the thermodynamic, molecular orbital, and electrostatic potential characteristics of lead compound. Overall, the lead chemical has shown strong drug-like properties, is non-toxic, and has a sizable affinity for the DPP-IV enzyme.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4942-4955"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139521039","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}

引用次数: 0

Proposing of fungal endophyte secondary metabolites as a potential inhibitors of 2019-novel coronavirus main protease using docking and molecular dynamics. 利用对接和分子动力学方法提出真菌内生次生代谢物作为2019-新型冠状病毒主蛋白酶潜在抑制剂的可能性

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-29 DOI: 10.1080/07391102.2024.2308777

Kosar Sadat Ebrahimi, Mahdieh S Hosseyni Moghaddam, Mohabbat Ansari, Amin Nowroozi, Mohsen Shahlaei, Sajad Moradi

引用次数: 0

Multistage in silico approach to identify novel quinoline derivatives as potential c-kit kinase inhibitors. 采用多阶段硅学方法鉴定作为潜在 c-kit 激酶抑制剂的新型喹啉衍生物。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-29 DOI: 10.1080/07391102.2024.2308759

Shankar Gupta, Moumita Saha, Rajveer Singh, Samia Ben Ahmed, Vivek Asati

{"title":"Multistage in silico approach to identify novel quinoline derivatives as potential c-kit kinase inhibitors.","authors":"Shankar Gupta, Moumita Saha, Rajveer Singh, Samia Ben Ahmed, Vivek Asati","doi":"10.1080/07391102.2024.2308759","DOIUrl":"10.1080/07391102.2024.2308759","url":null,"abstract":"The type II-C-KIT signaling network has been extensively studied for its potential as a target for cancer treatment, leading to the investigation of quinoline derivatives as compounds with inhibitory effects on c-Kit kinase. In this study, a multistage approach was employed, including the creation of pharmacophore models, 3D QSAR analysis, virtual screening, docking investigations, and molecular dynamics stimulation. The pharmacophore evaluation included a data set of 29 ligands, which resulted in the generation of the ADDHR_1pharmacophore model as the most promising, with a survival score of 5.6812. The main objective was to utilize the atom-based 3D-QSAR approach for generating robust 3D-QSAR models aimed at identifying new TypeII-C-kit kinase inhibitors. The evaluations of these models have convincingly demonstrated their high predictive power (Q2 = 0.6547, R2 = 0.9947). Using atom-based 3D-QSAR data, a total of 7564 novel compounds were generated from R-group enumeration. Molecular docking and MM-GBSA study revealed that compound A1 exhibited the highest binding score of -9.30 kcal/mol and a Δ GBind value of -90.56 kcal/mol. The ZINC compounds were then screened using the pharmacophore model, followed by virtual screening, which identified ZINC65798256, ZINC09317958, ZINC73187176, and ZINC76176670 as potential candidates with promising docking scores. Among these, ZINC65798256 demonstrated the best binding interactions with amino acid residues, ASP810, LYS623, CYS673, and THR670 (PDB ID: 1T46). To further analyze the structural features and molecular interactions, molecular dynamics simulation was conducted for a time scale of 100 ns.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5313-5330"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139575881","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}

引用次数: 0

Virtual screening and molecular dynamics investigations using natural compounds against autotaxin for the treatment of chronic pain. 利用天然化合物对治疗慢性疼痛的自体表皮生长因子进行虚拟筛选和分子动力学研究。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-29 DOI: 10.1080/07391102.2024.2308761

Akhilesh, Arjun Menon, Somesh Agrawal, Deepak Chouhan, Anagha Gadepalli, Bhanuranjan Das, Rajnish Kumar, Neeru Singh, Vinod Tiwari

{"title":"Virtual screening and molecular dynamics investigations using natural compounds against autotaxin for the treatment of chronic pain.","authors":"Akhilesh, Arjun Menon, Somesh Agrawal, Deepak Chouhan, Anagha Gadepalli, Bhanuranjan Das, Rajnish Kumar, Neeru Singh, Vinod Tiwari","doi":"10.1080/07391102.2024.2308761","DOIUrl":"10.1080/07391102.2024.2308761","url":null,"abstract":"Chronic pain is a common and debilitating condition with a huge social and economic burden worldwide. Currently, available drugs in clinics are not adequately effective and possess a variety of severe side effects leading to treatment withdrawal and poor quality of life. Recent findings highlight the potential role of autotaxin (ATX) as a promising novel target for chronic pain management, extending beyond its previously established involvement in arthritis and other neurological disorders, such as Alzheimer's disease. In the present study, we used a virtual screening strategy by targeting ATX against commercially available natural compounds (enamine- phenotypic screening library) to identify the potential inhibitors for the treatment of chronic pain. After initial identification using molecular docking based virtual screening, molecular mechanics (MM/GBSA), ADMET profiling and molecular dynamics simulation were performed to verify top hits. The computational screening resulted in the identification of fifteen top scoring structurally diverse hits that have free energy of binding (ΔG) values in the range of -25.792 (for compound Enamine_1850) to -74.722 Kcal/mol (for compound Enamine_1687). Moreover, the top-scoring hits have favourable ADME properties as calculated using in-silico algorithms. Additionally, the molecular dynamics simulation revealed the stable nature of protein-ligand interaction and provided information about amino acid residues involved in binding. This study led to the identification of potential autotaxin inhibitors with favourable pharmacokinetic properties. Identified hits may further be investigated for their safety and efficacy potential using in-vitro and in-vivo models of chronic pain.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5372-5392"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139575851","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}

引用次数: 0

Identification of potential regulatory mechanisms and therapeutic targets for lung cancer. 确定肺癌的潜在调控机制和治疗目标。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-02-06 DOI: 10.1080/07391102.2024.2310208

Anjali Priya, Mohammed Dashti, Thangavel Alphonse Thanaraj, Mohammad Irshad, Virendra Singh, Ravi Tandon, Rekha Mehrotra, Alok Kumar Singh, Payal Mago, Vishal Singh, Md Zubbair Malik, Ashwini Kumar Ray

{"title":"Identification of potential regulatory mechanisms and therapeutic targets for lung cancer.","authors":"Anjali Priya, Mohammed Dashti, Thangavel Alphonse Thanaraj, Mohammad Irshad, Virendra Singh, Ravi Tandon, Rekha Mehrotra, Alok Kumar Singh, Payal Mago, Vishal Singh, Md Zubbair Malik, Ashwini Kumar Ray","doi":"10.1080/07391102.2024.2310208","DOIUrl":"10.1080/07391102.2024.2310208","url":null,"abstract":"Lung cancer poses a significant health threat globally, especially in regions like India, with 5-year survival rates remain alarmingly low. Our study aimed to uncover key markers for effective treatment and early detection. We identified specific genes related to lung cancer using the BioXpress database and delved into their roles through DAVID enrichment analysis. By employing network theory, we explored the intricate interactions within lung cancer networks, identifying ASPM and MKI67 as crucial regulator genes. Predictions of microRNA and transcription factor interactions provided additional insights. Examining gene expression patterns using GEPIA and KM Plotter revealed the clinical relevance of these key genes. In our pursuit of targeted therapies, Drug Bank pointed to methotrexate as a potential drug for the identified key regulator genes. Confirming this, molecular docking studies through Swiss Dock showed promising binding interactions. To ensure stability, we conducted molecular dynamics simulations using the AMBER 16 suite. In summary, our study pinpoints ASPM and MKI67 as vital regulators in lung cancer networks. The identification of hub genes and functional pathways enhances our understanding of molecular processes, offering potential therapeutic targets. Importantly, methotrexate emerged as a promising drug candidate, supported by robust docking and simulation studies. These findings lay a solid foundation for further experimental validations and hold promise for advancing personalized therapeutic strategies in lung cancer.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5627-5644"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139691886","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}

引用次数: 0

XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency. 利用 XRD/DFT、Hirshfeld 表面分析和分子建模模拟新合成香兰素衍生物的折叠反应性：卓越的光学、NLO 和蛋白质结合效率。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-02-02 DOI: 10.1080/07391102.2024.2308774

Shaaban K Mohamed, Atazaz Ahsin, Hafiz Muzzammel Rehman, Hayam H Mohammed, Joel T Mague, Rashad Al-Salahi, Youness El Bakri, Bahgat R M Hussein

{"title":"XRD/DFT, Hirshfeld surface analysis and molecular modelling simulations for unfolding reactivity of newly synthesized vanillin derivatives: excellent optical, NLO and protein binding efficiency.","authors":"Shaaban K Mohamed, Atazaz Ahsin, Hafiz Muzzammel Rehman, Hayam H Mohammed, Joel T Mague, Rashad Al-Salahi, Youness El Bakri, Bahgat R M Hussein","doi":"10.1080/07391102.2024.2308774","DOIUrl":"10.1080/07391102.2024.2308774","url":null,"abstract":"New vanillin derivatives, namely, ethyl (4-formyl-2-methoxyphenoxy)acetate (2a) and 2-(4-formyl-2-methoxyphenoxy)-N-phenylacetamide (2b), respectively, were synthesized and characterized by NMR (1H and 13C), IR, mass spectra and confirmed by single-crystal X-ray analysis. Hirshfeld surface (HS) analysis was performed to probe intra- and intermolecular interactions and surface reactivity. 2D fingerprint plots (FP) were used to study the nature and percentage contribution of intermolecular interactions leading to the formation of the crystal unit. Density functional theory (DFT) simulations were used to obtain the electronic structure and reactivity of the new molecules. Natural population analysis (NPA) and frontier molecular orbital (FMO) calculations reveal significant charge transfer and a reduced HOMO-LUMO gap up to 4.34 eV for 2b. Bader's quantum theory of atoms in molecules (QTAIM) study is utilized to understand the surface topological and bonding nature of 2a and 2b. The performed molecular electrostatic potential (MESP) and density of states (DOS) study further suggest sites likely to be attractive to incoming reagents. At the same time, hyperpolarizability (βo) is used to characterize the nonlinear optical properties, and TD-DFT study shows the excitation energy and absorption behavior. In silico studies were performed, including docking, binding free energies (MMBGSA) and molecular dynamics simulations. Compounds 2a and 2b were docked with RdRp of SARS-Cov-2, and the MMBGSA for 2a and 2b were -30.70 and -28.47 kcal/mol, respectively, while MD simulation showed the stability of protein-ligand complexes.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5241-5259"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139671902","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}

引用次数: 0

Exploration of inhibitor effect of Gly-Pro (GP), Arg-Gly-Asp-Ser (RGDS) and Ser-Asp-Gly-Arg-Gly (SDGRG) bioactive peptides on angiotensin-converting enzyme activity purified from human serum. 探讨从人血清中提纯的 Gly-Pro (GP)、Arg-Gly-Asp-Ser (RGDS) 和 Ser-Asp-Gly-Arg-Gly (SDGRG) 生物活性肽对血管紧张素转换酶活性的抑制作用。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-21 DOI: 10.1080/07391102.2024.2306195

Resul Adanas, Vedat Turkoglu

{"title":"Exploration of inhibitor effect of Gly-Pro (GP), Arg-Gly-Asp-Ser (RGDS) and Ser-Asp-Gly-Arg-Gly (SDGRG) bioactive peptides on angiotensin-converting enzyme activity purified from human serum.","authors":"Resul Adanas, Vedat Turkoglu","doi":"10.1080/07391102.2024.2306195","DOIUrl":"10.1080/07391102.2024.2306195","url":null,"abstract":"Bioactive peptides (BPs) are a natural and important alternative to synthetic angiotensin-converting enzyme (ACE) inhibitors used in the treatment of hypertension. In this study, ACE was 3575-fold purified from human serum with the affinity chromatography process in one step. The molecular weight and purity of ACE were identified using the SDS-PAGE process and seen in two bands at around 60 kDa and 70 kDa on the gel. Vmax and KM values from the Lineweaver-Burk graphic were determined as 96.15 (µmol/min) mL-1 and 0.2 mM, respectively. The effects of Gly-Pro (GP), Arg-Gly-Asp-Ser (RGDS) and Ser-Asp-Gly-Arg-Gly (SDGRG) BPs on purified ACE were researched. Also, lisinopril was used as a reference inhibitor. GP, RGDS and SDGRG on purified ACE demonstrated an inhibitory effect. IC50 values for these peptides were found as 184.71, 107.16 and 32.54 µM, respectively. Ki values and type of inhibitory for GP, RGDS and SDGRG by the Lineweaver-Burk chart were found. The type of inhibitory for these peptides was calculated as reversible-competitive inhibitory. Ki values for GP, RGDS and SDGRG were calculated to be 260.02, 63.44 and 11.42 µM, respectively. Also, the SDGRG indicated a higher inhibition effect on ACE activity than the GP and RGDS. The IC50 value of lisinopril was designated as 0.35 nM. The inhibition type of lisinopril was designated as reversible noncompetitive inhibition from the Lineweaver-Burk chart and the Ki value was 0.15 nM. Herein, it was concluded that GP, RGDS and SDGRG have ACE inhibitor potential.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"4901-4909"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139511924","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}

引用次数: 0

Unveiling the azo-reductase mechanism in Pseudomonas putida for efficient decolorization of textile Reactive dyes: an in-silico study. 揭示普氏假单胞菌偶氮还原酶高效脱色纺织品活性染料的机制：一项室内研究。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-29 DOI: 10.1080/07391102.2024.2308768

Saurabh Samuchiwal, Abhishek Sahu, Koushalya Selvaraju, Shubha Singh, Anushree Malik

{"title":"Unveiling the azo-reductase mechanism in Pseudomonas putida for efficient decolorization of textile Reactive dyes: an in-silico study.","authors":"Saurabh Samuchiwal, Abhishek Sahu, Koushalya Selvaraju, Shubha Singh, Anushree Malik","doi":"10.1080/07391102.2024.2308768","DOIUrl":"10.1080/07391102.2024.2308768","url":null,"abstract":"The textile industry utilizing affordable azo dyes is a high threat to aquatic life and causes environmental problems due to their toxicity. Biodegradation of azo dyes employing microbes and enzymes has proved to be an efficient method for treating industrial effluent. This study used the novel microbial consortium to decolorize reactive azo dyes (Reactive Red 120; Reactive Black 5 and Reactive Blue 13), and its azo-reductase activity was evaluated. The metagenomic analysis of the consortium identified azo-reductase-producing bacterial species. The molecular docking revealed that PpAzoR from Pseudomonas putida had the highest binding affinities for all the three dyes such as Reactive Black 5 (-9.3 kcal/mol), Reactive Blue 13 (-9.8 kcal/mol) and Reactive Red 120 (-10.7 kcal/mol). The structural rigidity and stability of the docked complex were confirmed through MD simulations evaluated across multiple descriptors from the simulation trajectories. Further, MMPBSA analysis validated the results that binding of the ligands, i.e. dye molecules Reactive Black (RB5), Reactive Blue (RB13) and Reactive Red (RR120) binding with the Azoreductase (PpAzoR) to the screened Azo-dyes was spontaneous. Based on molecular dynamics simulations for 100 ns, RR 120 showed the highest binding affinity (-411.336 ± 46.799 KJ/mol), followed by RB5 (-288.012 ± 33.371 KJ/mol). The dyes (RR120 and RB5) exhibited stable interactions with the target azoreductase (PpAzoR). The present study provides insights that PpAzoR shows the highest decolorization potency, which could be interpreted as a potential dye-degrading protein based on dye-degrading assay findings.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5164-5177"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139570092","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}

引用次数: 0

Design, synthesis, in-vitro biological profiling and molecular docking of some novel oxazolones and imidazolones exhibiting good inhibitory potential against acetylcholine esterase. 一些对乙酰胆碱酯酶具有良好抑制潜力的新型噁唑酮类和咪唑酮类化合物的设计、合成、体外生物分析和分子对接。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-02-13 DOI: 10.1080/07391102.2024.2306496

Iqra Saleem Naz Babari, Muhammad Islam, Hamid Saeed, Humaira Nadeem, Fariha Imtiaz, Awais Ali, Nusrat Shafiq, Abdulaziz Alamri, Rabia Zahid, Imran Ahmad

{"title":"Design, synthesis, in-vitro biological profiling and molecular docking of some novel oxazolones and imidazolones exhibiting good inhibitory potential against acetylcholine esterase.","authors":"Iqra Saleem Naz Babari, Muhammad Islam, Hamid Saeed, Humaira Nadeem, Fariha Imtiaz, Awais Ali, Nusrat Shafiq, Abdulaziz Alamri, Rabia Zahid, Imran Ahmad","doi":"10.1080/07391102.2024.2306496","DOIUrl":"10.1080/07391102.2024.2306496","url":null,"abstract":"Heterocyclic compounds with oxazole and imidazole rings in their structure have disclosed momentous biological aptitudes. Taking into account their superlative attributes, the present study was designed to introduce a new synthetic scheme to make new derivatives with tremendous futuristic pharmacological potentialities. Series of Oxazolones were synthesized by using substituted benzaldehyde with benzyl halides to produce respective benzaldehyde derivatives 1 (a-d) which further reacted with hippuric acid to yield oxazolones 2 (a-e). Newly synthesized oxazolones then reacted with 4-chloroaniline to yield corresponding imidazolones 3 (a-e). All the compounds were characterized by using FTIR and NMR spectroscopic techniques. Docking studies of Compounds were conducted using AutoDock Vina and analyzed with PYMOL. All synthesized oxazolone and imidazolone derivatives exhibited antioxidant potential, demonstrated by their IC50 values compared to ascorbic acid standard. Oxazolone derivatives (2a-2e) exhibited good acetyl cholinesterase inhibitory potential whereas Imidazolone series did not show significant inhibition as shown by their IC50 values compared to donepezil as a standard. Docking studies of all compounds against acetylcholinesterase demonstrated favorable binding affinity, indicating their potential for further in-vivo studies. It is notable that novel compounds of both oxazolones and Imidazolone series exhibited antioxidant potential with maximum percentage inhibition of 75.9 (IC50 12.9 ± 0.0573 µM/mL) by compound 2d while compound 2a showed AChE inhibitory potential with maximum %age inhibition of 75.49 (IC50 7.8 ± 0.0218 µM/mL).","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5035-5052"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139729750","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}

引用次数: 0

Novel complex compounds of nickel with 3-(1-phenyl-2,3-dimethyl-pyrazolone-5)azopentadione-2,4: synthesis, NBO analysis, reactivity descriptors and in silico and in vitro anti-cancer and bioactivity studies. 镍与 3-(1-苯基-2,3-二甲基吡唑酮-5)偶氮戊二酮-2,4 的新型复合物：合成、NBO 分析、反应性描述符以及硅学和体外抗癌和生物活性研究。

IF 2.7 3区生物学

Journal of Biomolecular Structure & Dynamics Pub Date : 2025-07-01 Epub Date: 2024-01-31 DOI: 10.1080/07391102.2024.2309646

Shahla Tahirli, Fargana Aliyeva, Halil Şenol, Svetlana Demukhamedova, Gulnara Akverdieva, Irada Aliyeva, Sitara Veysova, Nastaran Sadeghian, Sevilay Günay, Yavuz Erden, Parham Taslimi, Afsun Sujayev, Famil Chiragov

{"title":"Novel complex compounds of nickel with 3-(1-phenyl-2,3-dimethyl-pyrazolone-5)azopentadione-2,4: synthesis, NBO analysis, reactivity descriptors and in silico and in vitro anti-cancer and bioactivity studies.","authors":"Shahla Tahirli, Fargana Aliyeva, Halil Şenol, Svetlana Demukhamedova, Gulnara Akverdieva, Irada Aliyeva, Sitara Veysova, Nastaran Sadeghian, Sevilay Günay, Yavuz Erden, Parham Taslimi, Afsun Sujayev, Famil Chiragov","doi":"10.1080/07391102.2024.2309646","DOIUrl":"10.1080/07391102.2024.2309646","url":null,"abstract":"A synthesized azo compound based on 4-amino antipyrine and its complexes with Ni(II) in solution and solid phase is reported. The structures of these compounds have been testified by IR and NMR spectroscopy. The combined experimental and theoretical approach was used. To study the structure and properties of the synthesized compound, as well as its possible complex formation with the Ni(II), ab initio quantum-chemical calculations were carried out using the Hartree-Fock (HF) method with the 6-31 G basis set and the electron density functional theory (DFT) method with hybrid three-parameter potential B3LYP and extended basis set 6-311++G(d,p) taking into account polarization and diffuse functions for all atoms. The geometric, energy, and electronic parameters were calculated and analyzed. The HOMO-LUMO energy gap has been calculated to determine chemical activity. Both complexes had effective inhibition against butyrylcholinesterase and acetylcholinesterase. IC50 values were found as 19.43 and 27.08 µM for AChE, 2.37 and 7.40 µM for BChE, respectively. For the anticancer outcome, high doses of compound E1 inhibited viability by about 40-45%, while this rate was around 65-70% for compound E2 at the same doses. Anticholinesterase and anticancer potential of compounds E1 and E2 also evaluated by in silico techniques. Both compounds show strong binding to VEGFR1, with E2 exhibiting superior inhibitory activity in hAChE and hBChE through shorter and stronger interactions. MD simulations suggest that E2 forms more stable complexes with hAChE and hBChE compared to E1, making it a promising candidate for further exploration in anticancer and anticholinesterase therapies.","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5552-5576"},"PeriodicalIF":2.7,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139642197","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}

引用次数: 0