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Molecular docking

Phytoconstituents of traditional Himalayan Herbs as potential inhibitors of Human Papillomavirus (HPV-18) for cervical cancer treatment: An In silico Approach

Deeksha Salaria, Rajan Rolta, [ ... ], Nagendra Kumar Kaushik

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

Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

Molecular Interaction Studies of Trimethoxy Flavone with Human Serum Albumin

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

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

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

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

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 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

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

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

In Silico and In Vivo Anti-Malarial Studies of 18β Glycyrrhetinic Acid from Glycyrrhiza glabra

Komal Kalani, Jyoti Agarwal, [ ... ], Santosh Kumar Srivastava

Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study

Mohd Hassan Baig, D. Raja Sudhakar, [ ... ], Asad U. Khan

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