Works matching DE "MOLECULAR docking"

Results: 5000

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

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

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

Targeting INF2 with DiosMetin 7-O-β-D-Glucuronide: a new stratagem for colorectal cancer therapy.

Published in:

BMC Cancer, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12885-025-14357-9

By:

Zeng, Zhirui;
Ke, Yun;
Huang, Fei;
Li, Hangyi;
Zhang, Xiaomin;
Li, Dahuan;
Wu, Yingmin;
Chen, Tengxiang;
Zhen, Yunhuan

Publication type:

Article

Ligand-based and structure-based approaches for the identification of potential SARS-CoV-2 3CLpro inhibitors.

Published in:

Soft Computing - A Fusion of Foundations, Methodologies & Applications, 2025, v. 29, n. 7, p. 3443, doi. 10.1007/s00500-025-10628-6

By:

Madani, Achouak;
Benkortbi, Othmane;
Laidi, Maamar;
Si-Moussa, Cherif;
Salim, Naomie

Publication type:

Article

Neurotensin modulates the female reproductive system via extracellular signal-regulated kinase 1/2 signaling pathway: an in vivo and in silico study in mice.

Published in:

Molecular Biology Reports, 2025, v. 52, n. 1, p. 1, doi. 10.1007/s11033-025-10661-6

By:

Srivastava, Sonia;
Mohanty, Banalata

Publication type:

Article

Solvation and formal charge corrections to the Piecewise-Linear Potential.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00608-1

By:

Gehlhaar, Daniel K.;
Mermelstein, Daniel J.

Publication type:

Article

Data-driven discovery of chemical signatures for developing new inhibitors against human influenza viruses.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01540-z

By:

Kharatyan, Levon;
Gevorgyan, Smbat;
Khachatryan, Hamlet;
Shavina, Anastasiya;
Hakobyan, Astghik;
Matevosyan, Mher;
Zakaryan, Hovakim

Publication type:

Article

Elucidating the wedelolactone biosynthesis pathway from Eclipta prostrata (L.) L.: a comprehensive analysis integrating de novo comparative transcriptomics, metabolomics, and molecular docking of targeted proteins.

Published in:

Protoplasma, 2025, v. 262, n. 4, p. 815, doi. 10.1007/s00709-025-02030-8

By:

Bano, Anjum;
Kumari, Archana;
Pandey, Akansha;
Kumar, Akhilesh;
Madan, Mallika;
Mohanta, Anshu;
Minj, Emma Anjali;
Pandey, Tushar;
Kanojiya, Sanjeev;
Pandey, Richa;
Shukla, Rakesh Kumar;
Tripathi, Vineeta

Publication type:

Article

Therapeutic effects of Erythrina variegata on primary dysmenorrhea and endometriosis: An in silico analysis.

Published in:

Indian Journal of Experimental Biology, 2025, v. 63, n. 5, p. 425, doi. 10.56042/ijeb.v63i05.14540

By:

M., Sneha;
R., Preyenga;
B., Kayalvizhi

Publication type:

Article

Metabolomics combined with network pharmacology reveals the anti-hepatoma effects of terpenoids from Polygonatum kingianum var. grandifolium and Polygonatum sibiricum Redouté as well as differences in their terpenoid metabolites.

Published in:

BMC Plant Biology, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12870-025-06807-0

By:

Wang, Xiuzhi;
Wan, Xiaolin;
Zhu, Tianrun;
Cui, Lingjun;
Xiao, Qiang

Publication type:

Article

Reliable protein-protein docking with AlphaFold, Rosetta, and replica exchange.

Published in:

eLife, 2025, p. 1, doi. 10.7554/eLife.94029

By:

Harmalkar, Ameya;
Lyskov, Sergey;
Gray, Jeffrey J.

Publication type:

Article

Investigating the mechanism of Gentiopicroside in rheumatoid arthritis through network pharmacology, molecular docking, and experimental validation.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03818-7

By:

Jing, Rongyue;
Chen, Yueyue;
Xu, Meimei;
Zou, Xudan;
Wu, Suling

Publication type:

Article

Exploring the molecular mechanisms of huperzine a in the treatment of rosacea through network pharmacology, machine learning, and molecular dynamics simulations.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1586829

By:

Luo, Xin;
Yang, Suhan;
Zhong, Lian;
Zhang, Peng

Publication type:

Article

Identification of B-cell epitopes of Indian Zika virus strains using immunoinformatics.

Published in:

Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1534737

By:

Roy, Rohan Raj;
Tadkalkar, Nitali;
Deshpande, Gururaj Rao;
Atre, Nitin M.;
Shil, Pratip;
Sapkal, Gajanan

Publication type:

Article

Mechanistic Insights into the Anti-Urolithiatic Potential of Ecbolium viride Ethanolic Extract: In Silico Targeting of Human Glyoxylate Reductase Hydroxypyruvate Reductase and Adenine Phosphoribosyltransferase, Supported by In Vitro Validation.

Published in:

Trends in Sciences, 2025, v. 22, n. 6, p. 1, doi. 10.48048/tis.2025.9757

By:

Prabhakar, V.;
Arulkumar, R.;
Ali, S. Mohamed Akram;
Vijayalakshmi, A.;
Kumar, P. Suresh;
Badusha, Syed Abuthahir;
Sriram, K.;
Rathinisha, K. U.

Publication type:

Article

Hipertansiyon Tedavisi İçin Yeni Ace İnhibitörlerinin Tasarımı, Sentezi, Moleküler Doking-Dinamik Çalışmaları.

Published in:

Bilecik Seyh Edebali University Journal of Science / Bilecik Şeyh Edebali Üniversitesi Sosyal Bilimler Dergisi, 2025, v. 12, n. 1, p. 206, doi. 10.35193/bseufbd.1495751

By:

Osmaniye, Derya;
Çelik, Bedriye

Publication type:

Article

Alantolactone protects against doxorubicin-induced nephrotoxicity by modulating Nrf2/HO-1, NF-κB, and Bax/Bcl-2 activity: molecular and in silico insights.

Published in:

Molecular Biology Reports, 2025, v. 52, n. 1, p. 1, doi. 10.1007/s11033-025-10620-1

By:

Abuzinadah, Mohammed F.;
Shaik, Rasheed A.;
Ahmad, Aftab;
Islam, Mohammed Nazrul;
Eid, Basma G.

Publication type:

Article

In silico screening, ADMET analysis and computational simulation studies on Garcinia indica Choisy phytoconstituents as prospective antibreast cancer agents: a critical appraisal of the neglected plant.

Published in:

3 Biotech, 2025, v. 15, n. 7, p. 1, doi. 10.1007/s13205-025-04365-8

By:

Kushwaha, Pooja;
Mehrotra, Sudhir;
Ahmad, Rumana

Publication type:

Article

Identification of B-cell epitopes of Indian Zika virus strains using immunoinformatics.

Published in:

Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1534737

By:

Roy, Rohan Raj;
Tadkalkar, Nitali;
Deshpande, Gururaj Rao;
Atre, Nitin M.;
Shil, Pratip;
Sapkal, Gajanan

Publication type:

Article

A 3D generation framework using diffusion model and reinforcement learning to generate multi-target compounds with desired properties.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01035-y

By:

Yuan, Yongna;
Pan, Xiaohang;
Li, Xiaohong;
Zhang, Ruisheng;
Su, Wei

Publication type:

Article

SYNTHESIS, CHARACTERIZATION, PREDICTED ADME VALUE AND MOLECULAR DOCKING OF VANADIUM CONTAINING METAL COMPLEXES AS POTENTIAL ANTIMICROBIAL ACTIVITY.

Published in:

Bulletin of Pure & Applied Sciences-Zoology, 2024, v. 43, p. 548

By:

Jabi, Bushra;
Mukherjee, Rajesh Kumar;
Pimpalshende, Pankaj Mohan;
Prajapati, Brijesh;
Mishra, Shailender;
Srivastava, Shruti;
Maurya, Uma Shanker;
Shahare, Hitesh Vishwanath

Publication type:

Article

Integrated multi-omics analysis identifies TLR4-mediated mechanisms in ATBC-induced ovarian dysfunction and female infertility: A network toxicology, transcriptomic, and Mendelian randomization study.

Published in:

Journal of Ovarian Research, 2025, v. 18, n. 1, p. 1, doi. 10.1186/s13048-025-01708-0

By:

Huang, Jinfa;
Zeng, Lingling;
Yang, Qian;
Deng, Kaixian

Publication type:

Article

基于网络药理和动物试验的肥猪散防治母猪气虚血亏作用机制研究.

Published in:

Journal of Henan Agricultural Sciences, 2025, v. 54, n. 4, p. 117, doi. 10.15933/j.cnki.1004-3268.2025.04.012

By:

高甜甜;
刘雪松;
刘永醍;
裘宗盛;
刘钇杉;
李淑欣;
戚晶晶;
李亚楠;
魏成威;
马天文

Publication type:

Article