Highly flexible protein-peptide docking using CABS-dock [PDF]
Ora Schueler-Furman and Nir London (eds.), Modeling
Peptide-Protein Interactions: Methods and Protocols, Methods in Molecular
Biology, vol. 1561, 2017, 2016 Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted. In this chapter, we demonstrate the capabilities and features of the CABS-dock server for flexible protein-peptide docking.
Ciemny, Maciej Pawel +4 more
arxiv +3 more sources
Identification of Natural Compounds of the Apple as Inhibitors against Cholinesterase for the Treatment of Alzheimer’s Disease: An In Silico Molecular Docking Simulation and ADMET Study [PDF]
Nutrients, 2023 Alzheimer’s disease (AD), the most common type of dementia in older people, causes neurological problems associated with memory and thinking.
Q. M. Jamal +4 more
semanticscholar +2 more sources
Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors [PDF]
PLoS One, 2022 Malaria chemotherapy has been plagued by parasite resistance. Novel drugs must be continually explored for malaria treatment. Plasmodium falciparum requires host glucose for survival and proliferation. Protein involved in hexose permeation, P. falciparum
Afolabi J. Owoloye +6 more
semanticscholar +2 more sources
Integrative Ligand-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Simulation Approaches Identified Potential Lead Compounds against Pancreatic Cancer by Targeting FAK1 [PDF]
Pharmaceuticals (Basel), 2023 Pancreatic cancer is a very deadly disease with a 5-year survival rate, making it one of the leading causes of cancer-related deaths globally. Focal adhesion kinase 1 (FAK1) is a ubiquitously expressed protein in pancreatic cancer. FAK, a tyrosine kinase
Mohammad Habibur Rahman Molla +10 more
semanticscholar +2 more sources
In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation [PDF]
Chin J Integr Med, 2021 To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses.
Rajib Hossain +12 more
semanticscholar +2 more sources
Homology modeling and molecular docking simulation of some novel imidazo[1,2-a]pyridine-3-carboxamide (IPA) series as inhibitors of Mycobacterium tuberculosis [PDF]
J Genet Eng Biotechnol, 2021 Tuberculosis (TB) remains a serious global health challenge that is caused by Mycobacterium tuberculosis and has killed numerous people. This necessitated the urgent need for the hunt and development of more potent drugs against the fast-emerging ...
Mustapha Abdullahi +3 more
semanticscholar +2 more sources
Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment [PDF]
J Biomol Struct Dyn, 2021 At the health emergence, no such potent prophylactic therapy is available to control the deadly emerged Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
S. S. Swain +4 more
semanticscholar +2 more sources
Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment [PDF]
J Biomol Struct Dyn, 2020 Nigella sativa or black seed is used as a medicinal plant around the globe. Oil and seeds have a long tradition of folklore use in various medicinal and food systems.
Sajjad Ahmad +4 more
semanticscholar +2 more sources
Mengungkap Aktivitas Antikanker Senyawa Dihidrokaempferida secara In Silico [PDF]
, 2022 This study aims to perform molecular docking of dihydrokaempferide and to predict the ADMET profiles of dihydrokaempferide. The molecular docking was conducted on DAPK1 macromolecules (5AUX and 5AV3) by preparation of dihydrokaempferide, preparation of ...
Fadlan, Arif +2 more
core +1 more source
, 2021 A scary viral pneumonia (COVID-19) has recently engulfed the globe. The new strain of the virus, named SARS-CoV-2, belongs to the coronavirus family, so research aims to screen multimodal structure-based structure-design of ligands and drugs and then ...
A. El‐Bindary +2 more
semanticscholar +1 more source