Works matching DE "MOLECULAR docking"

Results: 5000

Preparation of Chiral Stationary Phase Based on 1,1′-bi-2-Naphthol for Chiral Enantiomer Separation.

Published in:

Journal of Chromatographic Science, 2025, v. 63, n. 4, p. 1, doi. 10.1093/chromsci/bmae051

By:

Fan, Kun;
Dong, Rui;
Hou, Wenqing;
Yang, Canyu;
Sun, Kongchun;
Xu, LvJing;
Chang, Bingquan;
Wang, Desheng;
Zhang, Congcong;
Shen, Baochun

Publication type:

Article

GRAPHENE QUANTUM DOTS AND ITS DERIVATIVES AS A POTENTIAL INHIBITOR OF GLUTATHIONE S-TRANSFERASE PI-1 ISOENZYME: A COMPUTATIONAL STUDY.

Published in:

Journal of Faculty of Pharmacy of Ankara University / Ankara Üniversitesi Eczacilik Fakültesi Dergisi, 2025, v. 49, n. 2, p. 425, doi. 10.33483/jfpau.1597315

By:

KILIÇ, Murat;
BOYACIOĞLU, Bahadır

Publication type:

Article

Andrographolide and Resveratrol as Potential Modulators of AIM2 and IFI16 Inflammasomes in Periodontitis: A Docking Study.

Published in:

Pharmacognosy Journal, 2025, v. 17, n. 2, p. 179, doi. 10.5530/pj.2025.17.22

By:

Arunachalam, Lalitha Tanjore;
Suresh, Snophia;
Lavu, Vamsi;
Vedamanickam, Shankarram;
Nagarajan, Nissanthe

Publication type:

Article

Molecular docking‐guided in‐depth investigation of the biological activities and phytochemical and mineral profiles of endemic Phlomis capitata.

Published in:

Journal of the Science of Food & Agriculture, 2025, v. 105, n. 7, p. 3760, doi. 10.1002/jsfa.14142

By:

İzol, Ebubekir

Publication type:

Article

Rapid screening and identification of novel dipeptidyl peptidase IV inhibitory peptides from buffalo milk.

Published in:

Journal of the Science of Food & Agriculture, 2025, v. 105, n. 7, p. 3942, doi. 10.1002/jsfa.14138

By:

Zheng, Qianqian;
Luo, Xin;
Pan, Daodong;
Wang, Yanli;
Suo, Shikun;
Dang, Yali;
Gao, Xinchang

Publication type:

Article

A Virtual Study on the Active Ingredients of Zingiber officinale and Boswellia serrata as Potential Natural Inhibitors of SARS-COV-2 Main Protease Enzyme.

Published in:

Journal of Medicinal Plants & By-Products, 2025, v. 14, n. 2, p. 137, doi. 10.22034/jmpb.2024.365268.1670

By:

Mahmood Janlou, Mehr Ali;
Sahebjamee, Hassan;
Alaie, Hamidreza;
Heidari, Mahmoud

Publication type:

Article

Advancing Antibody-antigen Interface Analysis in Docking Scoring Functions for Precision Docking Analysis.

Published in:

IPSJ Transactions on Bioinformatics, 2024, v. 17, p. 40, doi. 10.2197/ipsjtbio.17.40

By:

RATNAYAKE, SANGEETHA;
MARTINELLI, AXEL;
TOSHINORI ENDO;
NAOKI OSADA

Publication type:

Article

Exploring The Interplay Between Scoring Functions and Physico-chemical Properties in Antibody-antigen Docking.

Published in:

IPSJ Transactions on Bioinformatics, 2024, v. 17, p. 10, doi. 10.2197/ipsjtbio.17.10

By:

RATNAYAKE, SANGEETHA;
MARTINELLI, AXEL;
TOSHINORI ENDO;
NAOKI OSADA

Publication type:

Article

In Silico Network Toxicology, Molecular Docking, and Multi‐Level Bioinformatics Reveal Methyl Eugenol‐Induced Hepatocellular Carcinoma Mechanisms in Humans.

Published in:

Cancer Medicine, 2025, v. 14, n. 10, p. 1, doi. 10.1002/cam4.70768

By:

Karakuş, Fuat;
Tanrıverdi, Zübeyde;
Kuzu, Burak

Publication type:

Article

Target screening and optimization of candidate compounds for breast cancer treatment using bioinformatics and computational chemistry approaches.

Published in:

Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1467504

By:

Xu, Jian;
Li, Xue;
Jia, Yiduo

Publication type:

Article

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0324100

By:

Rauf, Abdur;
Ajaj, Rahaf;
Akram, Zuneera;
Khan, Majid;
Wadood, Abdul;
Zulfat, Maryam;
Shah, Zafar Ali;
Alamri, Abdulhakeem S.;
Alsanie, Walaa F.;
Alhomrani, Majid;
Hussain, Humaira;
Formanowicz, Dorota

Publication type:

Article

Evaluating AutoGrow4 – an open-source toolkit for semi-automated computer-aided drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2025, v. 20, n. 6, p. 711, doi. 10.1080/17460441.2025.2499122

By:

Bassani, Davide;
Pavan, Matteo;
Moro, Stefano

Publication type:

Article

Virtual selection of γ-oryzanol derivatives of brown rice (Oryza sativa L.) blocking HMG-CoA reductase in hypercholesterolemia disease.

Published in:

Journal of Biological Researches, 2025, v. 31, n. 1, p. 19, doi. 10.23869/bphjbr.31.1.20244

By:

Umar, Ja'far;
Suyanto, Eko;
Wihastuti, Titin Andri;
Fatchiyah, Fatchiyah

Publication type:

Article

In-Silico molecular docking analysis of monoclonal antibodies, approved inhibitors, and plant-based inhibitors targeting extracellular and intracellular HER2 receptor.

Published in:

Journal of Biological Researches, 2025, v. 31, n. 1, p. 33, doi. 10.23869/bphjbr.31.1.20256

By:

Hakaman, Harish;
Surya, Felice;
Gerardine, Gizella Els;
Honggo, Hanny;
Parikesit, Arli Aditya

Publication type:

Article

Exploring the oxidative mechanism of methotrexate on catalase enzyme: an in vitro study.

Published in:

Free Radical Research, 2025, v. 59, n. 4, p. 289, doi. 10.1080/10715762.2025.2481517

By:

Jamali, Fatemeh;
Jafary, Farzaneh;
Aarabi, Mohammad Hossein;
Goudarzi, Farjam;
Koohshekan, Bahareh;
Mohammadalipour, Adel

Publication type:

Article

Molecular docking approach to identify Bcl-xL inhibitory effect of sesquiterpene coumarins of Ferula species.

Published in:

Istanbul Journal of Pharmacy, 2025, v. 55, n. 1, p. 110, doi. 10.26650/IstanbulJPharm.2025.1494255

By:

Kuran, Fadıl Kaan;
Kuran, Ebru Didem;
Miski, Mahmut

Publication type:

Article

In silico studies concerning the cytotoxic potential and the inhibition of cytochrome P450 of some bioactive compounds present in Asphodeline lutea root extracts.

Published in:

Istanbul Journal of Pharmacy, 2025, v. 55, n. 1, p. 149, doi. 10.26650/IstanbulJPharm.2025.1545031

By:

Lazarova, Irina;
Mateev, Emilio;
Zengin, Gökhan

Publication type:

Article

Exploring the potential of Lavandula stoechas in smoking cessation: A molecular docking study of α4β2 nicotinic acetylcholine receptor interactions.

Published in:

Istanbul Journal of Pharmacy, 2025, v. 55, n. 1, p. 134, doi. 10.26650/IstanbulJPharm.2025.1441299

By:

Barış, Elif;
Portakal, Hüseyin Saygın

Publication type:

Article

First case of glyphosate resistance in Polypogon fugax: possible involvement of P450‐based mechanisms.

Published in:

Pest Management Science, 2025, v. 81, n. 6, p. 3349, doi. 10.1002/ps.8704

By:

Chen, Wen;
Liao, Yuxi;
Bai, Dingyi;
Yu, Qin;
Bai, Lianyang;
Pan, Lang

Publication type:

Article

Identification and functional characterization of UDP‐glycosyltransferase genes involved in cyetpyrafen resistance in Panonychus citri (McGregor).

Published in:

Pest Management Science, 2025, v. 81, n. 6, p. 3212, doi. 10.1002/ps.8691

By:

Cong, Lin;
Li, Si‐Chen;
Wei, Zhi‐Tang;
Yu, Shi‐Jiang;
Huang, Ze‐Hao;
Cui, Yang‐Yang;
Yang, Qi‐Qi;
Ding, Li‐Li;
Pan, Qi;
Liu, Liu;
Li, Yang;
Ran, Chun

Publication type:

Article

Design and development of pyrazol‐5‐ylbenzamide derivatives containing chiral oxazoline moiety as fungicides based on molecular docking.

Published in:

Pest Management Science, 2025, v. 81, n. 6, p. 2922, doi. 10.1002/ps.8663

By:

Cheng, Xiang;
Zhang, Zhen;
Huang, Yuanjian;
Wang, Fanglei;
Wang, Dandan;
Lv, Xianhai;
Chang, Xihao

Publication type:

Article

G462S substitution of AaCYP51 confers moderate resistance to tebuconazole in Alternaria alternata.

Published in:

Pest Management Science, 2025, v. 81, n. 6, p. 2891, doi. 10.1002/ps.8654

By:

Feng, Ji;
Cai, Liu‐Ti;
Li, Tao;
Wang, Han‐Cheng;
Zhang, Chuan‐Qing

Publication type:

Article

New polymorphisms of Vkork1 gene related to anticoagulant resistance of rats and mice in Italy.

Published in:

Pest Management Science, 2025, v. 81, n. 6, p. 2869, doi. 10.1002/ps.8652

By:

Reggiani, Alessandro;
Rugna, Gianluca;
Polverini, Eugenia;
Veronesi, Rodolfo;
Bellini, Romeo;
Venturelli, Claudio;
Dini, Filippo Maria;
Galuppi, Roberta;
Pampiglione, Guglielmo;
Dottori, Michele;
Carra, Elena

Publication type:

Article

Development and validation of an ARID1A-related immune genes risk model in evaluating prognosis and immune therapeutic efficacy for gastric cancer patients: a translational study.

Published in:

Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2025.1541491

By:

Zhang, Jiangtao;
Li, Jingting;
Yang, Shangfeng;
Tang, Xiaoyan;
Wang, Chunze;
Lin, Jiaxing;
Chen, Qiancheng;
Xu, Hui;
Ma, Yuanyuan;
Gao, Xiaoling

Publication type:

Article

Corrigendum: Computational analysis of Ayurvedic metabolites for potential treatment of drug-resistant Candida auris.

Published in:

2025

By:

Shah, Mohibullah;
Zia, Mahnoor;
Ahmad, Iqra;
Khan, Muhammad Umer;
Ejaz, Hasan;
Alam, Maqsood;
Aziz, Shahid;
Nishan, Umar;
Dib, Hanna;
Ullah, Riaz;
Ojha, Suvash Chandra

Publication type:

Correction Notice

The bioactive compounds in bilimbi leaves (Averrhoa bilimbi L.) as natural-based anticancer targeting on VEGFR-2: In silico studies.

Published in:

Notulae Scientia Biologicae, 2025, v. 17, n. 1, p. 1, doi. 10.55779/nsb17112289

By:

ISMAIL, Dzava P. F.;
CHRISTELLA, Angel;
SALSABILA, Nurizka F.;
ANGELINA, Angelina;
MULJONO, Fajar O.;
FARDHAN, Firghi M.;
NOVITASARI, Dhania

Publication type:

Article

In-silico molecular investigation of Nannochloropsis microalgae cellulose synthase under salinity conditions and in-vitro evaluation of the proportionate effects on cellulose production.

Published in:

3 Biotech, 2025, v. 15, n. 6, p. 1, doi. 10.1007/s13205-025-04329-y

By:

Haghayeghi, Seyed Mohammad Hasan;
Azimzadeh Irani, Maryam;
Askari, Hossein;
Rasa, Madihe Sadat;
Shariatmadari, Zeinab

Publication type:

Article

Identification of AKTIP as a biomarker for fibrolamellar carcinoma using WGCNA and machine learning.

Published in:

3 Biotech, 2025, v. 15, n. 6, p. 1, doi. 10.1007/s13205-025-04323-4

By:

Wang, Rui;
Ren, Bo;
Zhang, Xijie;
Liu, Bo;
Zhou, Wence

Publication type:

Article

Green chromatographic approach to determine methocarbamol, aspirin and their related impurities in their combined pharmaceutical formulation and human plasma: with computational evaluation.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01500-7

By:

Bassuoni, Yasmine F.;
AboulMagd, Asmaa M.;
Ibrahim, Maha M.

Publication type:

Article

Synthesis of 2,2-Dimethyl-2,3-dihydropyrido[3′,2′:4,5]-thieno[3,2-d]pyrimidin-4(1H)-ones by Reaction of 3-Aminothieno[2,3-b]pyridine-2-carboxamides with Acetone.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 5, p. 1236, doi. 10.1134/S1070363225601954

By:

Dotsenko, V. V.;
Rudenko, S. V.;
Lukina, D. Yu.;
Smirnova, A. K.;
Krivokolysko, S. G.;
Temerdashev, A. Z.;
Harutyunyan, A. S.;
Paronikyan, E. G.;
Aksenov, N. A.;
Aksenova, I. V.

Publication type:

Article

2D QSAR, Design, ADMET Prediction, and Docking Study of Novel Coumarin Derivatives as α-Glucosidase Inhibitors.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 5, p. 1007, doi. 10.1134/S1070363224608342

By:

Naanaai, L.;
Aissouq, A. El;
Allouche, Y. El;
Rhabori, S. El;
Bouachrine, M.;
Zaitan, H.;
Khalil, and F.

Publication type:

Article

Molecular mechanisms of arecoline-induced oral cancer: a network toxicology and molecular docking techniques integrated analysis.

Published in:

Discover Oncology, 2025, v. 16, n. 1, p. 1, doi. 10.1007/s12672-025-02659-0

By:

Leng, Linghan;
Wang, Xin;
Wang, Hao;
Hu, Yingchun;
Deng, Yaxing;
Wang, Chenglin

Publication type:

Article

In vitro and in vivo antibacterial activity, resistance analysis and molecular docking study of pleuromutilin derivatives against Streptococcus suis.

Published in:

Journal of Antimicrobial Chemotherapy (JAC), 2025, v. 80, n. 5, p. 1274, doi. 10.1093/jac/dkaf064

By:

Wu, Sujuan;
Zhang, Lu;
Luo, Xinyue;
Lin, Changcheng;
Wan, Peng;
Huang, Honghao;
Lu, Yixing;
Tang, Youzhi;
Zeng, Zhenling

Publication type:

Article

Interaction and Digestive Characteristics of Yak Skin Peptide with EGCG.

Published in:

Modern Food Science & Technology, 2025, v. 41, n. 4, p. 152, doi. 10.13982/j.mfst.1673-9078.2025.4.0335

By:

HUANG Yurong;
YU Jiale;
ZHANG Ziyao;
WANG Hongze;
CAO Mengyun;
JIN Yan;
ZHANG Min

Publication type:

Article

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0320789

By:

Khedraoui, Meriem;
Karim, El Mehdi;
Abchir, Oussama;
Errougui, Abdelkbir;
Raouf, Yasir S.;
Samadi, Abdelouahid;
Chtita, Samir

Publication type:

Article

Estrogenic effect, druglikeness, molecular docking, and pathway analysis of active compounds from fruit flour extract Rhizophora mucronata.

Published in:

Journal of Applied Pharmaceutical Science, 2025, v. 15, n. 5, p. 102, doi. 10.7324/JAPS.2025.203140

By:

Ernawati, Ernawati;
Adam, Moh Awaludin;
Kristianto, Sonny;
Sugara, Taufan H.;
Maftuch, Maftuch;
Fahrurrozi, Fahrurrozi;
Widiastuti, Irawati Mei

Publication type:

Article

Phytochemical compounds against mild cognitive impairment key proteins: An in-silico approach.

Published in:

Journal of Applied Pharmaceutical Science, 2025, v. 15, n. 5, p. 090, doi. 10.7324/JAPS.2025.209505

By:

Gonzalez-Ruiz, Cristian;
Hidalgo, Isabel;
Portilla-Martínez, Andrés;
Rubio-Gayosso, Iván;
Salgado-Ceballos, Hermelinda;
Fabela-Sánchez, Omar;
Bernal-Hernández, Jorge;
Ortiz-Flores, Miguel

Publication type:

Article

Triazole-based click chemistry as strategic for novel therapeutics treatments of cancer: A bibliometric analysis 2007-2024.

Published in:

Journal of Applied Pharmaceutical Science, 2025, v. 15, n. 5, p. 064, doi. 10.7324/JAPS.2025.221899

By:

Cardona-Galeano, Wilson;
Yepes, Andres F.;
Ramírez-Malule, Howard

Publication type:

Article

Antimicrobial potential of Citrus australasica F. Muell. against methicillin-resistant Staphylococcus aureus supported by in silico analysis.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-88113-1

By:

Mohamed, Esraa M.;
Elmaidomy, Abeer H.;
Farhan, Sara Mahmoud;
Abou-Zied, Hesham A.;
Bedaiwi, Ruqaiah I.;
Alsenani, Faisal;
Rabeh, Mohamed A.;
Abbas, Ghada M.;
Abdelmohsen, Usama Ramadan;
Zarka, Mohamed A.

Publication type:

Article

Punica granatum leaf extract as a natural antibacterial agent explored by experimental and computational methods.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-02065-0

By:

Tasnim, Faria;
Hosen, Md. Eram;
Hasan, Al Riyad;
Hasan, Md. Taohid;
Rahaman, Md. Mizanur;
Hossain, Md. Motaher;
Jubayed, Md. Abdulla Al;
Aktaruzzaman, Md.;
Altayyar, Mansour;
Yihune, Endalamaw;
Islam, Md. Tarikul;
Zaki, Magdi E. A.

Publication type:

Article

Multifunctional properties of Phlomis aurea extracts: In-vitro antioxidant, antimicrobial, anticancer, potent repellency against two mosquito vectors and molecular docking studies.

Published in:

Applied Biological Chemistry, 2025, v. 68, n. 1, p. 1, doi. 10.1186/s13765-025-00982-2

By:

El-Tabakh, Mohamed A. M.;
Shehata, Ahmed Z. I.;
Sadek, Ahmed M.;
Salem, Salem S.;
Elmehdawy, Ahmed A.;
Nazih, Mahmoud;
Omar, Gamal M.;
Elsoud, Ahmed A. Abo;
Abdel-Aziz, Ahmed N. G.;
El-Abeid, Sozan Eid;
Abd-Elkhalek, Heba F.;
Arief, Omnia M.

Publication type:

Article

Protective effect of fermented vegetable compounds against nonalcoholic fatty liver disease using metabolite profiling, integrated network pharmacology, and molecular docking approach.

Published in:

Journal of Advanced Pharmaceutical Technology & Research, 2025, v. 16, n. 2, p. 92, doi. 10.4103/JAPTR.JAPTR_331_24

By:

Rachmawati, Ermin;
Kinasih, Larasati Sekar;
Rahmadani, Nabila;
Griana, Tias Pramesti;
Muti'ah, Roihatul;
Suharti, Suharti;
Azis, Dwiki Pramudika Abdul;
Eni, Endah

Publication type:

Article

Potential of rutin from Rhizophora mucronata leaves as a Inhibitor of Kelch-like ECH-associated protein 1/Nuclear factor erythroid 2 related factor 2 Keap1/Nrf2): An in silico study for Alzheimer's therapy.

Published in:

Journal of Advanced Pharmaceutical Technology & Research, 2025, v. 16, n. 2, p. 73, doi. 10.4103/JAPTR.JAPTR_313_24

By:

Saputri, Legis Ocktaviana;
Permatasari, Lina;
Harahap, Herpan Syafii;
Rosyidi, Rohadi Muhammad;
Rivarti, Arina Windri;
Prihatina, Lale Maulin;
Rahayu, Zilfia;
Azariani, Wiwin

Publication type:

Article

Exploring Thiazolidinedione-Naphthalene Analogues as Potential Antidiabetic Agents: Design, Synthesis, Molecular Docking and In-vitro Evaluation.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 2213, doi. 10.1007/s12013-024-01632-y

By:

Mohd, Sharfuddin;
Sharma, Vikas;
Harish, Vancha;
Kumar, Rakesh;
Pilli, Govindaiah

Publication type:

Article

Targeting Nudix Hydrolase 5 with Bioactive Flavonoids: Molecular Dynamics and Docking Studies for Breast Cancer Therapy.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 1973, doi. 10.1007/s12013-024-01609-x

By:

Dhanasekaran, Sivaraman;
Selvadoss, Pradeep Pushparaj;
Manoharan, Solomon Sundar;
Jeyabalan, Srikanth;
Muthu Laxmi, V.;
Choudhury, Abbas Alam;
Rajeswari, Vijayarangan Devi;
Ramanathan, Gnanasambandan;
Thamaraikani, Tamilanban;
Subramaniyan, Vetriselvan;
Sekar, Mahendran;
Shing, Wong Ling

Publication type:

Article

Harnessing Phytochemicals to Regulate Catalytic Residues of Alpha-Amylase and Alpha-Glucosidase in Type 2 Diabetes.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 2, p. 1657, doi. 10.1007/s12013-024-01575-4

By:

Dhanasekaran, Sivaraman;
Jeyabalan, Srikanth;
Choudhury, Abbas Alam;
Rajeswari, Vijayarangan Devi;
Ramanathan, Gnanasambandan;
Thamaraikani, Tamilanban;
Sekar, Mahendran;
Subramaniyan, Vetriselvan;
Shing, Wong Ling

Publication type:

Article

Targeting multiple pathways with virtual screening to identify the multi-target agent for Alzheimer's disease treatment.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00602-7

By:

Takomthong, Pitchayakarn;
Waiwut, Pornthip;
Boonyarat, Chantana

Publication type:

Article

Understanding the Molecular Landscape of Endometriosis: A Bioinformatics Approach to Uncover Signaling Pathways and Hub Genes.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-144266

By:

Tian, Junhua;
Liu, Xiaochun

Publication type:

Article

Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-153579

By:

Zhang, Haixia

Publication type:

Article

Crocin-Phospholipid Complex: Molecular Docking, Molecular Dynamics Simulation, Preparation, Characterization, and Antioxidant Activity.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-144041

By:

Rezaee, Yasaman;
Rezaee, Elham;
Karami, Leila;
Torshabi, Maryam;
Haeri, Azadeh

Publication type:

Article