Works about VIRTUAL high-throughput screening (Drug development)

Results: 326

Small-molecule inhibitors of 6-phosphofructo-1-kinase simultaneously suppress lactate and superoxide generation in cancer cells.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0321998

By:

Lešnik, Samo;
Konc, Janez;
Vodopivec, Tina;
Čamernik, Katja;
Karolina Potokar, Urška;
Legiša, Matic

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

Predictive Insights Into Bioactive Compounds from Streptomyces as Inhibitors of SARS-CoV-2 Mutant Strains by Receptor Binding Domain: Molecular Docking and Dynamics Simulation Approaches.

Published in:

IJ Pharmaceutical Research (IJPR), 2024, v. 23, n. 1, p. 1, doi. 10.5812/ijpr-150879

By:

Kalhor, Hourieh;
Mokhtarian, Mohammad Hossein;
Rahimi, Hamzeh;
Shahbazi, Behzad;
Kalhor, Reyhaneh;
Movahed, Tahereh Komeili;
Abolhasani, Hoda

Publication type:

Article

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97083-3

By:

Alanzi, Abdullah R.;
Alhaidhal, Bayan Abdullah;
Aloatibi, Raghad Mohammad

Publication type:

Article

In silico analysis to explore the therapeutic potential of propolis-derived small molecules as matriptase inhibitors to suppress breast cancer growth and metastasis.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0321687

By:

Azmi, Muhammad Bilal;
Yu, Han;
Sohail, Arisha;
Asif, Uzma;
Ahmed, Syed Danish Haseen;
Qureshi, Shamim Akhtar;
Abdalla, Mohnad

Publication type:

Article

In-silico Identification of the Novel Anti EGFR Compounds from Ginger Through Virtual Screening and Molecular Docking Analysis.

Published in:

Journal of Pioneering Medical Sciences, 2025, v. 14, p. 232, doi. 10.47310/jpms202514S0130

By:

Jamal, Azfar

Publication type:

Article

Screening and transcriptomic analysis of anti- Sporothrix globosa targeting AbaA.

Published in:

Frontiers in Microbiology, 2025, p. 1, doi. 10.3389/fmicb.2025.1546020

By:

Wang, Ying;
Wu, Xiaoyan;
Fan, Xiyuan;
Han, Chanxu;
Zheng, Fangliang;
Zhang, Zhenying

Publication type:

Article

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0323781

By:

Alanzi, Abdullah R.;
Shahat, Abdelaaty A.;
Alhaidhal, Bayan Abdullah;
Aloatibi, Raghad Mohammad

Publication type:

Article

Rational design of allosteric inhibitors targeting C797S mutant EGFR in NSCLC: an integrative in silico and in-vitro study.

Published in:

Frontiers in Oncology, 2025, p. 1, doi. 10.3389/fonc.2025.1590779

By:

Wang, Jian;
Yuan, Feiyang;
Kendre, Mahadevi;
He, Zhijin;
Dong, Shaowei;
Patil, Abhinandan;
Padvi, Kausing

Publication type:

Article

Identification of lurasidone as a potent inhibitor of severe fever with thrombocytopenia syndrome virus by targeting the viral nucleoprotein.

Published in:

Frontiers in Microbiology, 2025, p. 1, doi. 10.3389/fmicb.2025.1578844

By:

Cheng, Ting;
Xiao, Qingcui;
Cui, Jing;
Dong, Shuangjie;
Wu, Yuqin;
Li, Wenqiang;
Yang, Xinya;
Ma, Lina;
Li, Zhiyong;
Sun, Peng;
Xie, Yinli

Publication type:

Article

COMPUTATIONAL INVESTIGATION OF IMPORTANT PHYTOCOMPOUNDS AND IN SILICO ANTIDIABETIC ACTIVITY IDENTIFIED FROM PENTATROPIS MICROPHYLLA.

Published in:

Obstetrics & Gynaecology Forum, 2024, v. 34, n. 2, p. 643

By:

Lokeshwar, T.;
Arthanari, Abirami

Publication type:

Article

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0321500

By:

Khan, Muhammad Naseem;
Farooq, Umar;
Khushal, Aneela;
Wani, Tanveer A.;
Zargar, Seema;
Khan, Sara

Publication type:

Article

Utilizing Non-β-Lactam Antibiotics to Combat Antimicrobial Resistance by Targeting Multiple Virulence Factors of Pseudomonas aeruginosa.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 8, p. 1121, doi. 10.1142/S2737416525500139

By:

Qais, Faizan Abul;
Husain, Fohad Mabood;
Parveen, Nagma;
Ahmad, Iqbal;
Khan, Altaf;
Adil, Mohd;
Arshad, Mohammed;
Furkan, Mohammad;
Khan, Rizwan Hasan

Publication type:

Article

Computational investigation of natural compounds as inhibitors against macrolide-resistant protein using virtual screening, molecular docking and MD simulations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97083-3

By:

Alanzi, Abdullah R.;
Alhaidhal, Bayan Abdullah;
Aloatibi, Raghad Mohammad

Publication type:

Article

In silico approach for uncovering inhibitors of SARS-CoV-2 by targeting TMPRSS2 via molecular networking-based strategies.

Published in:

Indian Journal of Biochemistry & Biophysics, 2025, v. 62, n. 5, p. 544, doi. 10.56042/ijbb.v62i5.4034

By:

Parameswaran, Dakshinesh;
Thangavelu, Saravanan;
Jubie, Selvaraj;
Swaroop, Akey Krishna;
Chellappa, Selvinthanuja;
Vivekanandan, Lalitha;
Thangavel, Sivakumar;
Thangavelu, Prabha

Publication type:

Article

In Silico Investigation of Eleusine coracana Phytocompounds as Prostate Cancer Therapeutics Targeting Heat Shock Protein 90 Alpha Family Protein.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 7, p. 933, doi. 10.1142/S2737416525500036

By:

Parveen, Saba;
Kumar, Roopal S.;
Rathi, Akshat;
Nayeem, Ahmad;
Qais, Faizan Abul;
Ahmad, Faizan;
ur Rehman, Sayeed

Publication type:

Article

Evaluating Natural Compounds as Inhibitors of Lipopolysaccharide Biosynthesis in Acinetobacter baumannii: A Comprehensive Method Employing Molecular Docking and Dynamics Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 7, p. 861, doi. 10.1142/S2737416524500893

By:

Haryini, Sree;
Rais, Affan;
Gopikrishnan, Mohanraj;
Elavarasu, Santhosh Mudipalli;
Kumar, D. Thirumal;
Sasikumar, K.;
Doss, C. George Priya

Publication type:

Article

Retraction: Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer's disease treatment.

Published in:: 2025
Publication type:: Correction Notice

Anti-cancer activity elucidation of geissolosimine as an MDM2-p53 interaction inhibitor: An in-silico study.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0323003

By:

Al-Amin, Md.;
Tanjin, Rehnuma;
Karim, Md. Rasul;
Etee, Jannatul Mawa;
Siddika, Ayesha;
Akter, Nafisa;
Uddin, Md. Helal;
Mahmud, Ratul;
Saffat, Tasfia;
Hossen, Md. Faruk;
Mowlee, Samira Idris;
Rafa, Elmu Kabir;
Akter, Sumi

Publication type:

Article

COMPUTATIONAL INSIGHTS INTO MACROLIDE ANTIBIOTICS AS APOPTOTIC MODULATORS IN LUNG CANCER: A VIRTUAL SCREENING APPROACH.

Published in:

Biochemical & Cellular Archives, 2025, v. 25, n. 1, p. 1071, doi. 10.51470/bca.2025.25.1.1071

By:

Bano, Nilofer;
Trivedi, Anchal;
Mir, Snober S.

Publication type:

Article

COMPREHENSIVE COMPUTATIONAL EVALUATION OF THE ANTICANCER POTENTIAL OF NAPHTHOQUINONE DERIVATIVES.

Published in:

Biochemical & Cellular Archives, 2025, v. 25, n. 1, p. 569, doi. 10.51470/bca.2025.25.1.569

By:

Singh, Roshini;
Singh, Arpita;
Yadav, Ruchi

Publication type:

Article

Structural Insights and Drug Repurposing of FDA-Approved Molecules against Human Agmatinase in Cancer Therapy.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 6, p. 767, doi. 10.1142/S2737416524500820

By:

Khan, Zeeshan;
Ikram, Saima;
Ahmad, Jamshaid;
Ur Rehman, Irshad;
Ahsan, Hina;
Ullah, Amin;
Alshaya, Dalal Sulaiman;
Fayad, Eman;
Hassan, Hesham M.;
Eldeen, Muhammad Alaa

Publication type:

Article

Прогноз біологічної активності 4-(3,4-диметоксибензіліден)аміно)-5-(2- флюорофеніл)-4Н-1,2,4-триазол-3-тіолу.

Published in:

Scientific Messenger of Lviv National University of Verterinary Medicine & Biotechnologies Series: Veterinary Sciences, 2024, v. 26, n. 116, p. 255, doi. 10.32718/nvlvet11637

By:

Мартинишин, В. П.;
Гунчак, В. М.;
Гутий, Б. В.;
Руденко, О. П.

Publication type:

Article

Exploring bioactive phytoconstituents as USP21 inhibitors for therapeutic development against cancer.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-94825-1

By:

Anwar, Saleha;
Khan, Mohd Shahnawaz;
Yadav, Dharmendra Kumar;
Shahwan, Moyad;
Shamsi, Anas

Publication type:

Article

Comprehensive computational strategies for multi-target drug discovery in inflammatory bowel disease utilizing bioactive compounds.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-98771-w

By:

Mansouri, Pardis;
Mansouri, Pegah;
Najafipour, Sohrab;
Kouhpayeh, Seyed Amin;
Farjadfar, Akbar;
Behmard, Esmaeil

Publication type:

Article

Application of 3D atom pair map in an attention model for enhanced drug virtual screening.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01023-2

By:

Ryu, Gina;
Kim, Wankyu

Publication type:

Article

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein.

Published in:

PLoS ONE, 2025, v. 20, n. 5, p. 1, doi. 10.1371/journal.pone.0319608

By:

Jin, Mei-Yu;
Yu, Hao;
Deng, Qiong;
Wang, Zhu;
Wang, Jie-Yan;
Li, Hao-Long;
Liang, Hui

Publication type:

Article

Comprehensive screening of potential inhibitors from ZINC15 database for Metallo-L1 Β -Lactamase from Stenotrophomonas maltophilia via in Silico and in vitro approaches.

Published in:

BMC Microbiology, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12866-025-03994-6

By:

Sreenithya, K H;
Manoharadas, Salim;
Sugumar, Shobana

Publication type:

Article

Data imbalance in drug response prediction: multi-objective optimization approach in deep learning setting.

Published in:

Briefings in Bioinformatics, 2025, v. 26, n. 2, p. 1, doi. 10.1093/bib/bbaf134

By:

Narykov, Oleksandr;
Zhu, Yitan;
Brettin, Thomas;
Evrard, Yvonne A;
Partin, Alexander;
Xia, Fangfang;
Shukla, Maulik;
Vasanthakumari, Priyanka;
Doroshow, James H;
Stevens, Rick L

Publication type:

Article

Structure‐based virtual screening of novel chitin synthase inhibitors for the control of Phytophthora sojae.

Published in:

Pest Management Science, 2025, v. 81, n. 2, p. 777, doi. 10.1002/ps.8480

By:

Liu, Yuansheng;
Liu, Jinfeng;
Xia, Yeqiang;
Chen, Wei;
Li, Yingchen;
He, Xiao;
Yang, Qing

Publication type:

Article

Unlocking Anti-Inflammatory Potential: Virtual Discovery and ADMET Evaluation of Novel Pyrazole-Based COX-II Inhibitors.

Published in:

Indian Journal of Pharmaceutical Education & Research, 2025, v. 59, p. 312, doi. 10.5530/ijper.20256457

By:

Patil, Vipul M.;
More, Harinath N.

Publication type:

Article

Inhibiting Cancer Progression through Targeting HDAC2 with Novel Ligands: A Dynamic Insights through Virtual Screening and Simulation.

Published in:

Indian Journal of Pharmaceutical Education & Research, 2024, v. 58, n. 3, p. 802, doi. 10.5530/ijper.58.3.88

By:

Patel, Ayyub Ali;
Alothaid, Hani;
Mallick, Ayaz Khurram;
Alalawy, Adel Ibrahim;
Mirdad, Rasha Tarek;
Mirdad, Mahmoud Tarek;
Mirdad, Mohammed Tarek;
Ahsan, Marya;
Tarique, Mohammed

Publication type:

Article

Screening of Antimicrobial Peptides from Lactiplantibacillus plantarum LP315 and Mechanism of Action.

Published in:

Journal of Chinese Institute of Food Science & Technology / Zhongguo Shipin Xuebao, 2025, v. 25, n. 2, p. 92, doi. 10.16429/j.1009-7848.2025.02.008

By:

WANG Xiao;
CHEN Yongfu;
ZHA Musu

Publication type:

Article

Discovery and MD Simulation of a Triterpenoid Zj7 as GR Modulator Targeting Non‐Classical GRE with Potent Anti‐Obesity Activity.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 1, p. 1, doi. 10.1002/ajoc.202400540

By:

Song, Yeonghun;
Lee, Junekyoung;
Kim, Seonghun;
Lee, Seunghee;
Kim, Sanghee

Publication type:

Article

Ligand-based virtual-screening identified a novel CFTR ligand which improves the defective cell surface expression of misfolded ABC transporters.

Published in:

Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1370676

By:

Shogo Taniguchi;
Francois Berenger;
Yukako Doi;
Ayana Mimura;
Yoshihiro Yamanishi;
Tsukasa Okiyoneda

Publication type:

Article

MRPL24 drives breast cancer metastasis and stemness by targeting c-MYC, BRD4, and STAT3.

Published in:

3 Biotech, 2025, v. 15, n. 2, p. 1, doi. 10.1007/s13205-024-04196-z

By:

Khan, Abdul Jamil;
Khan, Islam Uddin;
man, Shad;
Liu, Shihao;
Ailun, Gaowa;
Abbas, Manzar;
Zhang, Feng

Publication type:

Article

Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-βR1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosis

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06338-3

By:

Istifli, Erman Salih;
Netz, Paulo A.

Publication type:

Article

LeScore: a scoring function incorporating hydrogen bonding penalty for protein–ligand docking.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06328-5

By:

Xie, Aowei;
Zhao, Guangjian;
Liang, Huicong;
Gao, Ting;
Gao, Xinru;
Hou, Ning;
Wei, Fengjiao;
Li, Jiajie;
Zhao, Hongtao;
Xu, Ximing

Publication type:

Article

Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06299-7

By:

Tshilande, Neani;
Mammino, Liliana

Publication type:

Article

In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06298-8

By:

Pan, Jintao;
Ng, Chong Lee;
Lim, Theam Soon;
Choong, Yee Siew

Publication type:

Article

The Role of Computational Chemistry in Exploring the Structure and Properties of Chloroquine Derivatives.

Published in:

Eurasian Journal of Analytical Chemistry, 2024, v. 19, n. 1, p. 38

By:

Kumar, Anil;
Raghuwanshi, Kapil;
Dorai, Rashmi;
Pathak, Vishal;
E., Keshamma;
Avasthi, Garima;
Das, Anmol;
Perusomula, Rajashekar;
Raj, Varsha

Publication type:

Article

Assessing Inhibitory potential of natural compounds against BACE1 in Alzheimer's disease: A molecular docking and molecular dynamics simulation approach.

Published in:

Indian Journal of Biochemistry & Biophysics, 2024, v. 61, n. 6, p. 345, doi. 10.56042/ijbb.v61i6.5899

By:

Goel, Sachin;
Kumar, Yatender

Publication type:

Article

Generating a potent inhibitor against MCF7 breast cancer cell through artificial intelligence based virtual screening and molecular docking studies.

Published in:

Indian Journal of Biochemistry & Biophysics, 2023, v. 60, n. 11, p. 844, doi. 10.56042/ijbb.v60i11.6067

By:

Latha V.;
Gomathi V.;
Rajeshkanna A.;
Hari Ram S.

Publication type:

Article

Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase's and monoamine oxidases: Novel target for the treatment of Alzheimer disease.

Published in:

Journal of the Serbian Chemical Society, 2024, v. 89, n. 2, p. 177, doi. 10.2298/JSC230307050E

By:

EJAZ, SYEDA ABIDA;
AZIZ, MUBASHIR;
FAYYAZ, AMMARA;
WANI, TANVEER A.;
ZARGAR, SEEMA

Publication type:

Article

Diversifying the chloroquinoline scaffold against SARS-CoV-2 main protease: Virtual screening approach using cross-docking, SiteMap analysis and molecular dynamics simulation.

Published in:

Journal of the Serbian Chemical Society, 2023, v. 88, n. 5, p. 505, doi. 10.2298/JSC221017003A

By:

AISSAOUI, MOHAMED;
BELHANI, BILLEL;
BOULEBNANE, ABDELMOUMEN;
BOUZINA, ABDESLEM;
DJILANI, SALAH EDDINE

Publication type:

Article

In silico analysis of druggability, pharmacokinetics, and target identification of key molecules from Cassia angustifolia and Cassia acutifolia.

Published in:

South African Journal of Chemistry, 2024, v. 78, p. 95, doi. 10.17159/0379-4350/2024/v78a13

By:

Ouahab, Ammar;
Fetni, Samira;
Meguellati, Mohammed Islam;
Lakhzoum, Hadjer

Publication type:

Article

Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1

By:

Akter, Bakul;
Uddin, Md. Sohorab;
Islam, Mohammad Rashedul;
Ahamed, Kutub Uddin;
Aktar, Most. Nazmin;
Hossain, Mohammed Kamrul;
Salamatullah, Ahmad Mohammad;
Bourhia, Mouhammed

Publication type:

Article

Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2.

Published in:

Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 741, doi. 10.1007/s12013-024-01506-3

By:

Omotoso, Oluwadamilare. D.;
Joshua, Funsho Oyetunde;
Oyebamiji, Abel Kolawole;
Ebenezer, Oluwakemi

Publication type:

Article

Graph neural networks are promising for phenotypic virtual screening on cancer cell lines.

Published in:

Biology Methods & Protocols, 2024, v. 9, n. 1, p. 1, doi. 10.1093/biomethods/bpae065

By:

Vishwakarma, Sachin;
Hernandez-Hernandez, Saiveth;
Ballester, Pedro J

Publication type:

Article

Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01539-z

By:

Zhou, Rui;
Bao, Luyao;
Bu, Weifeng;
Zhou, Feng

Publication type:

Article