Works matching DE "MOLECULAR docking"

Results: 5000

Synthesis of Terpenic Esters Using Natural Kaolinite Clay: Thermodynamic, Kinetic and Bioinformatics Studies.

Published in:

Flavour & Fragrance Journal, 2025, v. 40, n. 4, p. 711, doi. 10.1002/ffj.3868

By:

Larba, Seif Eddine;
Boukachabia, Mourad;
Zeror, Saoussen;
Bendjeffal, Hacene;
Bouaroudj, Tayeb

Publication type:

Article

Anatomical and Morphological Characteristics of Salvia pachystachya Trautv. (Lamiaceae) and Phytochemical Profiling and Bioactivities of Its Essential Oils and Extracts.

Published in:

Flavour & Fragrance Journal, 2025, v. 40, n. 4, p. 735, doi. 10.1002/ffj.3864

By:

Asgarlı, Tugay;
Yuca, Hafize;
Tekman, Enes;
Aydın, Bilge;
Göger, Gamze;
Demirci, Betül;
Gülşahin, Yusuf;
Alkuyruk, Satuk Buğra;
Ekşi Bona, Gülnur;
Bona, Mehmet;
Karadayı, Mehmet;
Karakaya, Songul

Publication type:

Article

基于网络药理学与分子对接探究黄芪调节鸡免疫功能的作用机理.

Published in:

Feed Research, 2025, v. 48, n. 8, p. 85, doi. 10.13557/j.cnki.issn1002-2813.2025.08.015

By:

杜颖;
王紫琪;
段蘅烜;
王宝相;
韦春波

Publication type:

Article

A Review of In Silico Approaches for Discovering Natural Viral Protein Inhibitors in Aquaculture Disease Control.

Published in:

Journal of Fish Diseases, 2025, v. 48, n. 7, p. 1, doi. 10.1111/jfd.14120

By:

Khang, Luu Tang Phuc;
Dinh‐Hung, Nguyen;
Islam, Sk Injamamul;
Dwinanti, Sefti Heza;
Mwamburi, Samuel Mwakisha;
Permpoonpattana, Patima;
Linh, Nguyen Vu

Publication type:

Article

In-Silico Molecular Docking and ADMET Prediction of Natural Compounds In Oncom.

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 2167, doi. 10.26538/tjnpr/v9i5.42

By:

Kartika, Irma R.;
Syach, Azhar A.;
Larasati, Diajeng;
Pitaloka, Shabrina A.;
Octaviany, Sheila N.;
Kurniadewi, Fera;
Dianhar, Hanhan;
Saputra, Irwan;
Nurjayadi, Muktiningsih;
Syaadah, Rika S.;
Namirah, Irah

Publication type:

Article

Enhancing analgesic and anti-inflammatory synergetic effect with Naringenin: Insilico and in vivo investigation.

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 2141, doi. 10.26538/tjnpr/v9i5.38

By:

Barve, Ravina V.;
Kotade, Kiran B.;
Bhandare, Sangita N.;
Gaikar, Mayur T.;
Dhamak, Vikrant M.

Publication type:

Article

Antibacterial Activity of Compounds Identified from the Active Fractions of Secang Wood (Caesalpinia sappan).

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 2118, doi. 10.26538/tjnpr/v9i5.35

By:

Fusvita, Angriani;
Sernita;
Firdayanti;
Idris, Sri Aprilianti;
Mahatva Yodha, Agung Wibawa;
Setiawan, Muhammad Azdar;
Arfan;
Wahyuni;
Sahidin

Publication type:

Article

Antirheumatic Potential of Araucaria-Derived Biflavonoids through In Silico Docking to 20S Proteasome.

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 2043, doi. 10.26538/tjnpr/v9i5.24

By:

Irfana, Luthfan;
Suryawan, Chinesia P.;
Arifin, Budi;
Achmadi, Suminar S.;
Wahyudi, Setyanto T.;
Sugita, Purwantiningsih

Publication type:

Article

Exploring the In Vitro Anti-Inflammatory Effect and In Silico Toxicity Profile of Curcuma aeruginosa Roxb. Extract in RAW 264.7 Macrophages.

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 1964, doi. 10.26538/tjnpr/v9i5.12

By:

Azerlyn, Defiona R. N.;
Dwijayanti, Dinia R.;
Masruri, Masruri;
Widodo, Nashi

Publication type:

Article

Ficus deltoidea Ethanol Extract Cytotoxic Activity on MCF-7 Treated Doxorubicin: An In Silico and In vitro Approach.

Published in:

Tropical Journal of Natural Product Research, 2025, v. 9, n. 5, p. 1918, doi. 10.26538/tjnpr/v9i5.5

By:

Putri, Rizky C.;
Kusmardi;
Hakim, Rani W.;
Nurfitrah, Aditya E.

Publication type:

Article

基于网络药理学探讨参苓白术散治疗肿瘤恶病质的作用机制.

Published in:

Journal of Pharmaceutical Practice & Service, 2025, v. 43, n. 5, p. 242, doi. 10.12206/j.issn.2097-2024.202208115

By:

柯刚;
董清科;
肖世容;
奔萬;
李荣;
汪代杰

Publication type:

Article

基于网络药理学和分子对接的骨力胶囊治疗骨关节炎作用机制研究.

Published in:

Evaluation & Analysis of Drug-Use in Hospitals of China / Zhongguo Yiyuan Yongyao Pingjia yu Fenxi, 2025, v. 25, n. 5, p. 517, doi. 10.14009/j.issn.1672-2124.2025.05.002

By:

杨思昀;
王郝嘉;
张景媛;
张繁芹;
李嘉琪;
乔川琪;
周纪颖;
柴克燕;
刘書麒;
吴嘉瑞

Publication type:

Article

Seabuckthorn Seed Meal Protein-Based Inhibitory Peptides Targeting Multiple Hyperglycemic Enzymes: Optimization of Process and Probing of Mechanisms.

Published in:

Foods, 2025, v. 14, n. 11, p. 1876, doi. 10.3390/foods14111876

By:

Shan, Qi;
Jia, Yeping;
Wu, Tonghua;
Zhang, Jun;
Shan, Liang

Publication type:

Article

Molecular structures and in Silico molecular docking of new pyrazine-based heterocycles as antibacterial agents.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01535-w

By:

Elmorsy, Mohamed R.;
Yousef, Sara H.;
Abdel-Latif, Ehab;
Badawy, Safa A.

Publication type:

Article

Si-Ni Decoction as a Potential Treatment for Ulcerative Colitis: Modulation of Gut Microbiota and AKT1 Inhibition Through Network Pharmacology and in vivo Validation.

Published in:

Journal of Inflammation Research, 2025, v. 18, p. 6263, doi. 10.2147/JIR.S516556

By:

Shi, Lihao;
Chen, Leilei;
Jin, Guiyuan;
Yang, Yonghong;
Zhu, Fengqin;
Zhou, Guangxi

Publication type:

Article

Design, Synthesis, and Evaluation of New 2-Arylpropanoic Acid-l-Tryptophan Derivatives for Mitigating Cisplatin-Induced Nephrotoxicity.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2400, doi. 10.3390/molecules30112400

By:

Yuan, Ming;
Wang, Huai;
Yu, Mingjun;
Yao, Sen;
Yao, Risheng

Publication type:

Article

Bioassay-Guided Isolation and Active Compounds Identification of the AntiDiabetic Fractions of Centaurea calcitrapa Extract and the Predicted Interaction Mechanism.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2394, doi. 10.3390/molecules30112394

By:

Kadhim, Hayder Mohammed;
Kadhim, Yasir M.;
Fawzi, Hayder Adnan;
Abdul Khalik, Zaid M.;
Jawad, Ali Mohammed;
Ghédira, Kamel

Publication type:

Article

Cucurbitane Glycosides and Their Potential Anti-Inflammatory Activities from Hemsleya chinensis Tubers.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2349, doi. 10.3390/molecules30112349

By:

Chi, Jun;
Li, Miaomiao;
Lian, Feihe;
Li, Yixiao;
Dai, Liping

Publication type:

Article

Identification of a Non-Retinoid Opsin Ligand Through Pharmacophore-Guided Virtual Screening—A Novel Potential Rhodopsin-Stabilizing Compound.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2328, doi. 10.3390/molecules30112328

By:

Di Stefano, Miriana;
Ghilardi, Maria;
Poles, Clarissa;
Piazza, Lisa;
Demontis, Gian Carlo;
Poli, Giulio;
Tuccinardi, Tiziano;
Macchia, Marco

Publication type:

Article

In Silico Identification and Characterization of Spiro[1,2,4]triazolo[1,5- c ]quinazolines as Diacylglycerol Kinase α Modulators.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2324, doi. 10.3390/molecules30112324

By:

Antypenko, Lyudmyla;
Shabelnyk, Kostiantyn;
Antypenko, Oleksii;
Arisawa, Mieko;
Kamyshnyi, Oleksandr;
Oksenych, Valentyn;
Kovalenko, Serhii

Publication type:

Article

Novel Antimicrobials from Computational Modelling and Drug Repositioning: Potential In Silico Strategies to Increase Therapeutic Arsenal Against Antimicrobial Resistance.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2303, doi. 10.3390/molecules30112303

By:

Tarín-Pelló, Antonio;
Fernández-Álvarez, Sara;
Suay-García, Beatriz;
Pérez-Gracia, María Teresa

Publication type:

Article

Chemical Profiling and Tyrosinase Inhibition Mechanism of Phenylethanoid Glycosides from Corallodiscus flabellatus.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2296, doi. 10.3390/molecules30112296

By:

Deng, Hong-bo;
Yao, Yao;
Li, Hai-zhou

Publication type:

Article

In Silico Exploration of Natural Antioxidants for Sepsis Drug Discovery.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2288, doi. 10.3390/molecules30112288

By:

Andrés, Celia María Curieses;
Munguira, Elena Bustamante;
Juan, Celia Andrés;
Lobo, Fernando;
Pérez-Lebeña, Eduardo;
Pérez de la Lastra, José Manuel

Publication type:

Article

Investigation of resveratrol as a xanthine oxidase inhibitor: Mechanistic insights and therapeutic implications for gout and hyperuricemia.

Published in:

Biotechnology & Applied Biochemistry, 2025, v. 72, n. 3, p. 695, doi. 10.1002/bab.2690

By:

Chen, Jianmin;
Chen, Juan;
Feng, Baozhu;
Ning, Meilian;
Wu, Wanhui;
Zou, Shiqi

Publication type:

Article

In silico–guided synthesis of a new, highly soluble, and anti‐melanoma flavone glucoside: Skullcapflavone II‐6′‐O‐β‐glucoside.

Published in:

Biotechnology & Applied Biochemistry, 2025, v. 72, n. 3, p. 621, doi. 10.1002/bab.2685

By:

Chang, Te‐Sheng;
Ding, Hsiou‐Yu;
Wang, Tzi‐Yuan;
Wu, Jiumn‐Yih;
Tsai, Po‐Wei;
Suratos, Khyle S.;
Tayo, Lemmuel L.;
Liu, Guan‐Cheng;
Ting, Huei‐Ju

Publication type:

Article

P- glycoprotein (P-gp) Mediated Drug Interaction between Digoxin & Orange Juice - An Exploratory Study by in-silico Approach.

Published in:

Cuestiones de Fisioterapia, 2025, v. 54, n. 1, p. 424

By:

M., Deepalakshmi;
K. P., Arun;
Jupudi, Srikanth;
A., Akila;
S., Kailash Kumar;
V., Sanjay;
V., Yogesh

Publication type:

Article

Dose-dependent immunotoxic mechanisms of celastrol via modulation of the PI3K-Akt signaling pathway.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1567193

By:

Geng, Shaohui;
Wen, Jingqi;
Shen, Chunli;
Liu, Li;
Jiang, Yijin;
Fu, Jingyuan;
Guan, Yiwei;
Ye, Zi;
Wu, Yuanhao;
Li, Chen;
Huang, Guangrui

Publication type:

Article

Isoliensinine exerts antitumor effects in lung adenocarcinoma by inhibiting APEX1-driven ROS production.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1555802

By:

Chen, Cheng;
Shu, Chenying;
Shen, Dan;
Yan, Zhaowei;
Liu, Zeyi;
Huang, Jian-An

Publication type:

Article

Mechanism of Cnidii Fructus in the Treatment of Infertility Based on Network Pharmacology and Molecular Docking Analysis Technology.

Published in:

Biochemical Genetics, 2025, v. 63, n. 3, p. 2530, doi. 10.1007/s10528-024-10827-0

By:

Feng, Jun;
Zeng, Li;
He, Cheng-yao;
Liu, Zheng-qi;
Yuan, Qin;
Zhao, Chao;
Cheng, Li

Publication type:

Article

Risk of Cardiovascular Complications Among Type 2 Diabetes Mellitus Patients with GSTP1 Genetic Polymorphism: A Nested Case–Control Study and Docking Studies.

Published in:

Biochemical Genetics, 2025, v. 63, n. 3, p. 2438, doi. 10.1007/s10528-024-10823-4

By:

Sobha, Santhi Priya;
Sankar, Jeyanthi;
Muthusamy, Karthikeyan;
Kesavarao, Kumar Ebenezar

Publication type:

Article

Phenolic constituents from the branches of Viburnum chinshanense as potential α-amylase and α-glucosidase inhibitory agents.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3533, doi. 10.1080/14786419.2024.2341306

By:

Zhou, Hong-Juan;
Yang, Meng-Ya;
Chen, Jia;
Ji, Wei;
Shao, Jian-Hua;
Wang, Zi-Han;
Zhao, Chun-Chao

Publication type:

Article

Neuroprotective activity of Colocasia esculenta (L.) Schott leaves against monosodium glutamate-induced excitotoxicity in rats: phytochemical and molecular docking study.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3495, doi. 10.1080/14786419.2024.2340061

By:

Khazaal, Heba T.;
El-Sayed, Elsayed K.;
Mansour, Yara E.;
Ibrahim, Reham R.;
Bishr, Mokhtar;
El Dib, Rabab A.;
Soliman, Hesham S. M.

Publication type:

Article

Discovery of components in honeysuckle for treating COVID-19 and diabetes based on molecular docking, network analysis and experimental validation.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3459, doi. 10.1080/14786419.2024.2340040

By:

Xu, Feng;
Qin, Ya;
Guan, Changxiu

Publication type:

Article

Utilising UPLC-QTOF-MS/MS to determine the phytochemical profile and in vitro cytotoxic potential of Ziziphora capitata L. with molecular docking simulation.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3417, doi. 10.1080/14786419.2024.2335666

By:

Youssif, Youssif M.;
Elhagali, Gameel A. M.;
Zahran, Medhat A.;
Ahmed, Fatma A.;
Ragab, Ahmed

Publication type:

Article

Identification of potential antiviral compounds from Egyptian sea stars against MERS-CoV with the in vitro and in silico experiments.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3410, doi. 10.1080/14786419.2024.2335361

By:

Okasha, Nadia I.;
Abdel-Rahman, Mohamed A.;
Nafie, Mohamed S.;
Abo Shama, Noura M.;
Mahmoud, Sara H.;
El-Ebeedy, Dalia A.;
Abdel Azeiz, Ahmed Z.

Publication type:

Article

Antimicrobial phytoconstituents from Azadirachta indica (neem) with potential inhibitor against FtsZ protein of Pseudomonas aeruginosa.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3575, doi. 10.1080/14786419.2024.2332946

By:

Orozco-Ugarriza, Mauricio E.;
Arrieta Caldera, Nicole Paola;
Olivo-Martínez, Yenifer

Publication type:

Article

PPAR gamma agonistic activity of dillapiole: protective effects against diabetic nephropathy.

Published in:

Natural Product Research, 2025, v. 39, n. 12, p. 3581, doi. 10.1080/14786419.2024.2334323

By:

Shafi, Sana;
Khurana, Navneet;
Gupta, Jeena

Publication type:

Article

A novel DNA aptamer for Vibrio cholerae O139 detection: a whole-cell SELEX approach.

Published in:

Molecular Biology Reports, 2025, v. 52, n. 1, p. 1, doi. 10.1007/s11033-025-10677-y

By:

Karthikeyan, Masilamani;
Ramya, Mohandass;
Rathinasabapathi, Pasupathi

Publication type:

Article

Rheological characteristics of fucoidan-galactomannan mixtures.

Published in:

Cellulose, 2025, v. 32, n. 8, p. 4847, doi. 10.1007/s10570-025-06547-2

By:

Bak, Juneha;
Yoo, Byoungseung

Publication type:

Article

Bryophyllum pinnatum Induces p53‐Dependent Apoptosis of Colorectal Cancer Cells via Increased Intracellular ROS and G2/M Cell‐Cycle Arrest In Vitro and Validated in Silico by Molecular Docking.

Published in:

Cell Biology International, 2025, v. 49, n. 5, p. 534, doi. 10.1002/cbin.70004

By:

Mukherjee, Sumoyee;
Banik, Sheuli Kangsa;
Chakraborty, Sourio;
Das, Tanya;
Choudhury, Manabendra Dutta;
Tripathi, Anusri

Publication type:

Article

Pharmacoinformatic based screening of phytochemicals from Ashwagandha (Withania somnifera) against serine/arginine splicing factor 1 protein in treatment of pancreatic cancer.

Published in:

Indian Journal of Biochemistry & Biophysics, 2025, v. 62, n. 6, p. 632, doi. 10.56042/ijbb.v62i6.11900

By:

Kavish, Satheesh;
Kabilan, Shanmugampillai Jeyarajaguru

Publication type:

Article

Exploring benzothiazole derivatives: Promising PLK1 Inhibitors for cancer therapy through Virtual screening, Molecular docking, and ADMET evaluation.

Published in:

Indian Journal of Biochemistry & Biophysics, 2025, v. 62, n. 6, p. 584, doi. 10.56042/ijbb.v62i6.9056

By:

Patel, Shivkant;
Shah, Ashish;
Sen, Ashim Kumar

Publication type:

Article

In silico molecular docking and ADMET prediction of Ginkgo biloba biflavonoids as dual inhibitors of human HMG-CoA reductase and α-amylase.

Published in:

Journal of the Serbian Chemical Society, 2025, v. 90, n. 4, p. 415, doi. 10.2298/JSC240923104A

By:

AGOSTO, NESTEVE JOHN B.

Publication type:

Article

Potential α-glucosidase inhibitor in nyale worm (Eunice sp.) extract for anti-diabetic type 2 target.

Published in:

Regulatory Mechanisms in Biosystems, 2024, v. 15, n. 4, p. 900, doi. 10.15421/0224130

By:

Arjita, I. P. D.;
Yasa, I. W. P. S.;
Dewi, N. N. A.;
Satriyasa, B. K.;
Suastika, K.;
Saraswati, M. R.;
Saputra, I. P. B. A.

Publication type:

Article

Design, synthesis, and studies on thermodynamic and biological activities of lanthanide (III) complexes of hydrazinecarbothioamide ligands.

Published in:

Journal of Nigerian Society of Physical Sciences, 2025, v. 7, n. 2, p. 1, doi. 10.46481/jnsps.2025.2540

By:

Amadi, U. B.;
Ogwuegbu, M.;
Enenebeaku, C. K.;
Onyedika, G.;
Akalaezi, C. O.;
Alisa, C. O.

Publication type:

Article

Integrated network toxicology, machine learning and molecular docking reveal the mechanism of benzopyrene-induced periodontitis.

Published in:

BMC Pharmacology & Toxicology, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s40360-025-00961-9

By:

Wenjie, Wen;
Rui, Li;
Pengpeng, Zhuo;
Chao, Deng;
Donglin, Zhang

Publication type:

Article

Mechanisms of Jisheng-Wumei tablet in laryngeal cancer treatment: a network pharmacology analysis of baicalein's targeting of cytochrome C for laryngeal cancer inhibition.

Published in:

Discover Oncology, 2025, v. 16, n. 1, p. 1, doi. 10.1007/s12672-025-02829-0

By:

Ren, Quanwei;
Luo, Xiaoli;
Yu, Chao;
Xiang, Yilin;
Wu, Di;
Zhao, Yanli;
Li, Zhongwan

Publication type:

Article

PHYTOCHEMICALS FROM WITHANIA SOMNIFERA AS A NOVEL STRATEGY AGAINST ANTIBIOTIC RESISTANT PSEUDOMONAS AERUGINOSA.

Published in:

Indian Drugs, 2025, v. 62, n. 5, p. 49, doi. 10.53879/id.62.05.14969

By:

Naik, Akhilesh P.;
Prakash, Deeksha;
Gowda, Yashas;
Bhuyan, Angira D.

Publication type:

Article

MOLECULAR DOCKING OF PHYTOCONSTITUENTS TO EVALUATE ANTIVIRAL EFFECTIVENESS AGAINST NIPAH VIRUS ATTACHMENT GLYCOPROTEIN.

Published in:

Indian Drugs, 2025, v. 62, n. 5, p. 24, doi. 10.53879/id.62.05.15297

By:

Prasad, Bobby S.;
S. T., Saranya;
P., Akhila;
Pradeep, Architha;
Kuriakose, Serah;
V. S., Vishnupriya

Publication type:

Article

A REVIEW OF STRUCTURAL FEATURES IN NOVEL MOLECULES EVALUATED FOR ANTITUBERCULAR ACTIVITY.

Published in:

Indian Drugs, 2025, v. 62, n. 5, p. 7, doi. 10.53879/id.62.05.14904

By:

Chaskara, Pratip K.;
Somani, Rakesh R.

Publication type:

Article