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Molecular docking

Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein

Zsolt Bikadi, Istvan Hazai, [ ... ], Qingcheng Mao

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, [ ... ], Wolfgang Meyerhof

Computational quantum chemistry, molecular docking, and ADMET predictions of imidazole alkaloids of Pilocarpus microphyllus with schistosomicidal properties

Jefferson A. Rocha, Nayra C. S. Rego, [ ... ], Francisco C. A. Lima

Tyrosinase inhibitory activity, molecular docking studies and antioxidant potential of chemotypes of Lippia origanoides (Verbenaceae) essential oils

Alessandra P. da Silva, Natália de F. Silva, [ ... ], Joyce Kelly R. da Silva

Molecular Interaction Studies of Trimethoxy Flavone with Human Serum Albumin

Mahesh Gokara, Babu Sudhamalla, Damu G. Amooru, Rajagopal Subramanyam

Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, [ ... ], Abhinav Grover

In silico and in vitro studies on the anti-cancer activity of andrographolide targeting survivin in human breast cancer stem cells

Septelia Inawati Wanandi, Agus Limanto, [ ... ], Sekar Arumsari

Molecular Docking Simulations Provide Insights in the Substrate Binding Sites and Possible Substrates of the ABCC6 Transporter

Mohammad Jakir Hosen, Abdullah Zubaer, [ ... ], Olivier M. Vanakker

Molecular modeling, dynamics simulations, and binding efficiency of berberine derivatives: A new group of RAF inhibitors for cancer treatment

Parham Jabbarzadeh Kaboli, Patimah Ismail, King-Hwa Ling

Identification, structure-activity relationship and in silico molecular docking analyses of five novel angiotensin I-converting enzyme (ACE)-inhibitory peptides from stone fish (Actinopyga lecanora) hydrolysates

Shehu Muhammad Auwal, Najib Zainal Abidin, [ ... ], Nazamid Saari

Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists

Sehan Lee, Mace G. Barron

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, [ ... ], Keun Woo Lee

A network pharmacology approach to explore active compounds and pharmacological mechanisms of a patented Chinese herbal medicine in the treatment of endometriosis

Yan Wu, Yuhang Zhu, [ ... ], Fan Qu

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