Results 111 to 120 of about 183,080 (139)

Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics, 2022
Jorddy Neves Cruz, Leonardo B Federico, Edivaldo Herculano Correa De Oliveira   +2 more
exaly  

Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

Carbohydrate Polymers, 2022
Ranran Guo, Guixia Ling
exaly  

Corrigendum to “Synthesis, Antimicrobial Activity, Molecular Docking and Molecular Dynamics Studies of Novel Bioactive Compounds Derived from Propylthiouracil” [Journal of Molecular Structure 1333 (2025) 141779]

Journal of Molecular Structure
Mostafa Ahmed, Mahmoud M. Hamed, Mostafa Sayed, Ahmed A. El-Rashedy, Adel M. Kamal El-Dean, Mohammad H.A. Hassan, Mohamed F. Mady, Mahmoud S. Tolba   +7 more
openaire   +1 more source

Potential inhibitors for FKBP51: an in silico study using virtual screening, molecular docking and molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics, 2022
Sagar Barge, Dhananjay Jade, Selvaraj Ayyamperumal   +2 more
exaly  

Applying molecular docking to pesticides

Pest Management Science, 2023
Zishi Wang, Hongliang Xu
exaly  

Corrigendum to “Antibacterial potential with evidential molecular docking analysis and catalytic performance of multiple phases AgBr and PVP doped BaO nanorods” [Journal of Molecular Structure, 1328 (2025) 141371]

Journal of Molecular Structure
Muhammad Ikram, Iram Shahzadi, Ali Haider, Sawaira Moeen, Khadija Khan, Anwar Ul-Hamid, Zernab Mateen, Mohammed Asiri, Hameed Ullah   +8 more
openaire   +1 more source

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides

Journal of Agricultural and Food Chemistry, 2022
Abraham Vidal-Limon, J E Aguilar-Toalá, Andrea M Liceaga   +2 more
exaly  

Corrigendum to “Novel Sulfonamide-Linked Pyrazoles: synthesis, X-ray crystal structure, DFT, molecular docking, molecular dynamics simulations, ADMET Analyses and antimicrobial activity” [Journal of Molecular Structure, 1363, (2026) 145763]

Journal of Molecular Structure
Nutan Sharma, null Taruna, Navjot Kaur, null Keertika, Sudhir Kumar Pal, Ramling Shivanandyya Mathpati   +5 more
openaire   +1 more source

Corrigendum to “Design, microwave-assisted synthesis, and molecular docking of novel schiff base-hybridized urea derivatives with promising anti-inflammatory activities” [Journal of Molecular Structure Volume 1350 (2026) 144060]

Journal of Molecular Structure
Munirah M. Al-Rooqi, Ali M. Ali, Abdulrahman A. Alsimaree, Mustafa S. Alluhaibi, Ziad Moussa, Reem I. Alsantali, Saeed S. Samman, Omran A. Omran, Rabab S. Jassas, Saleh A. Ahmed   +9 more
openaire   +1 more source

Corrigendum to “Synthesis, DFT investigation, molecular docking analysis, ADMET studies, and biological evaluation of a novel series of imidazolidinone derivatives as potential antimicrobial agents” [Journal of Molecular Structure 1322 (2025) 140586]

Journal of Molecular Structure
Ahmed I. Khodair, Dalia R. Imam, Nabila A. Kheder, Asmaa M. Fahim, Ahmed A. El-Barbary   +4 more
openaire   +1 more source