New Approach to create an Effective Natural Treatments of Infections caused by Human Papillomavirus
Journal of Molecular Docking, 2021 Human Papillomavirus (HPV) has a double-stranded DNA (dsDNA) genome. Infections, mainly sexually transmitted, usually resolve spontaneously. However, if the infection persists over time, lesions of the skin and mucous membranes tend to appear, notably ...
Momir Dunjic +8 more
doaj +1 more source
Molecular Docking of Compounds From Chaetomium SP. Against Human Estrogen Receptor Alpha in Searching Anti Breast Cancer [PDF]
, 2016 A study on molecular docking-based virtual screening has been conducted to select virtual hit of compounds, reported its existence in fungal endophytes of Chaetomium sp. as cytotoxic agent of breast cancer.
Hariono, M. (Maywan) +1 more
core +1 more source
Journal of Molecular Docking, 2021 The Indian Traditional Medicines System has long used Siddha polyherbal formulations for different viral diseases. The ingredients of these formulas have been proven to be antiviral.
Logesh Kumar Selvaraj +3 more
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Structure-activity relationships of fluorene compounds inhibiting HCV variants [PDF]
, 2020 Approximately 71 million people suffer from hepatitis C virus (HCV) infection worldwide. Persistent HCV infection causes liver diseases such as chronic hepatitis, liver cirrhosis, and hepatocellular carcinoma, resulting in approximately 400,000 deaths ...
Gadhe, Changdev G. +10 more
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Suitable Docking Protocol for the Design of Novel Coumarin Derivatives with Selective MAO-B Effects
Journal of Molecular Docking, 2021 Recently, the application of molecular docking is drastically increasing due to the rapid growth of resolved crystallographic receptors with co-crystallized ligands. However, the inability of docking softwares to correctly score the occurred interactions
Emilio Viktorov Mateev +3 more
doaj +1 more source
Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
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Journal of Molecular Docking, 2022 Lymphatic filariasis and onchocerciasis are two common filarial diseases caused by a group of parasitic nematodes called filarial worms, which co-habit with the bacteria organism Wolbachia.
Fabian Audu Ugbe +3 more
doaj +1 more source
A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking [PDF]
, 2016 Molecular docking is a complex optimization problem aimed at predicting the position of a ligand molecule in the active site of a receptor with the lowest binding energy. This problem can be formulated as a bi-objective optimization problem by minimizing
A Sandoval-Perez +15 more
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MetaDOCK: A Combinatorial Molecular Docking Approach
ACS Omega, 2023 Molecular docking plays a major role in academic and industrial drug screening and discovery processes. Despite the availability of numerous docking software packages, there is a lot of scope for improvement for the docking algorithms in terms of ...
I. M. Kamal, S. Chakrabarti
semanticscholar +1 more source
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design [PDF]
Journal of Chemical Information and Modeling, 2021 The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily computed.
Miguel Garc'ia-Orteg'on +5 more
semanticscholar +1 more source