The ACPYPE web server for small-molecule MD topology generation
Motivation The generation of parameter files for molecular dynamics (MD) simulations of
small molecules that are suitable for force fields commonly applied to proteins and nucleic …
small molecules that are suitable for force fields commonly applied to proteins and nucleic …
Salazinic acid attenuates male sexual dysfunction and testicular oxidative damage in streptozotocin-induced diabetic albino rats
Male sexual dysfunctions such as infertility and impotence are recognized as the
consequences of diabetes. Salazinic acid (Sa) is a depsidone found in lichen genera of …
consequences of diabetes. Salazinic acid (Sa) is a depsidone found in lichen genera of …
Computational investigation of phytochemicals from Abrus precatorius seeds as modulators of peroxisome proliferator-activated receptor gamma (PPARγ)
Type 2 diabetes mellitus remains global health challenge with involvement of both insulin
resistance and dysfunctional insulin secretion from the pancreatic β-cell. Currently …
resistance and dysfunctional insulin secretion from the pancreatic β-cell. Currently …
Based on network pharmacology and molecular dynamics simulations, baicalein, an active ingredient of Yiqi Qingre Ziyin method, potentially protects patients with …
X Kang, Y Sun, B Yi, C Jiang, X Yan, B Chen… - Frontiers in Aging …, 2022 - frontiersin.org
Cognition may be improved by the active ingredients of the Yiqi Qingre Ziyin method in
patients with atrophic rhinitis (AR). This study aimed to identify potential targets of the Yiqi …
patients with atrophic rhinitis (AR). This study aimed to identify potential targets of the Yiqi …
In Silico Screening of Plant-Derived Anti-virals from Shorea hemsleyana (King) King ex Foxw Against SARS CoV-2 Main Protease
Abstract Shorea hemsleyana (King) King ex Foxw is used to treat various ailments in
humans. Numerous biological activities have been reported previously. The current study …
humans. Numerous biological activities have been reported previously. The current study …
Identification of potential inhibitors of HER2 targeting breast cancer—a structure-based drug design approach
Breast cancer is one of the most prevalent and malignant cancers in women. Most breast
cancer patients show overexpression of the HER2 protein. The current study focused on …
cancer patients show overexpression of the HER2 protein. The current study focused on …
YAMACS: a graphical interface for GROMACS
A Sarkar, J Santoro, L Di Biasi, F Marrafino… - …, 2022 - academic.oup.com
A graphical user interface for the GROMACS program has been developed as plugins for
YASARA molecular graphics suite. The most significant GROMACS methods can be run …
YASARA molecular graphics suite. The most significant GROMACS methods can be run …
[HTML][HTML] Identification of natural DHFR inhibitors in MRSA strains: Structure-based drug design study
Methicillin-resistant Staphylococcus aureus (MRSA) is also known as a superbug because
of its resistance against multiple antibiotics. It is an opportunistic pathogen that targets …
of its resistance against multiple antibiotics. It is an opportunistic pathogen that targets …
Assessing the potential of rosary pea (Abrus precatorius L.) derived aqueous seed extracts as anticancer agents and their phytoconstituents as COX-2 inhibitor: an in-vitro and …
Abrus precatorius L. is a traditional remedy with a long history of use in medicine around the
globe due to its diverse phytochemical composition and bioactivities which are of utmost …
globe due to its diverse phytochemical composition and bioactivities which are of utmost …
Revealing the pH-dependent conformational changes in sol g 2.1 protein and potential ligands binding
S Nonkhwao, D Leaokittikul, R Patramanon… - Scientific Reports, 2024 - nature.com
Sol g 2, a major protein found in the venom of the tropical fire ant (Solenopsis geminata), is
well-known for its ability to bind various hydrophobic molecules. In this study, we investigate …
well-known for its ability to bind various hydrophobic molecules. In this study, we investigate …