Computer-aided drug design of bioactive natural products
V Prachayasittikul, A Worachartcheewan… - Current Topics in …, 2015 - ingentaconnect.com
Natural products have been an integral part of sustaining civilizations because of their
medicinal properties. Past discoveries of bioactive natural products have relied on …
medicinal properties. Past discoveries of bioactive natural products have relied on …
Virtual Screening of Natural Compounds as Potential PI3K-AKT1 Signaling Pathway Inhibitors and Experimental Validation
A computational screening for natural compounds suitable to bind the AKT protein has been
performed after the generation of a pharmacophore model based on the experimental …
performed after the generation of a pharmacophore model based on the experimental …
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors
V Lavrentaki, A Kousaxidis, P Theodosis-Nobelos… - Molecular Diversity, 2023 - Springer
In this paper, we attempted to develop a novel class of compounds against lipoxygenase, a
key enzyme in the biosynthesis of leukotrienes implicated in a series of inflammatory …
key enzyme in the biosynthesis of leukotrienes implicated in a series of inflammatory …
Molecular dynamics guided insight, binding free energy calculations and pharmacophore-based virtual screening for the identification of potential VEGFR2 inhibitors
Vascular endothelial growth factor-A (VEGF-A) is a crucial member of the Vascular
endothelial growth factor (VEGF) family which mediates the metastasis of tumor by …
endothelial growth factor (VEGF) family which mediates the metastasis of tumor by …
In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening
Microtubules play a critical role in mitosis and cell division and are regarded as an excellent
target for anticancer therapy. Although microtubule‐targeting agents have been widely used …
target for anticancer therapy. Although microtubule‐targeting agents have been widely used …
In silico modelling in the development of novel radiolabelled peptide probes
This review describes the usefulness of in silico design approaches in the design of new
radiopharmaceuticals, especially peptide-based radiotracers (including peptidomimetics) …
radiopharmaceuticals, especially peptide-based radiotracers (including peptidomimetics) …
Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitors
G Lanka, S Banerjee, S Regula… - Journal of …, 2024 - Taylor & Francis
Histone deacetylases (HDACs) are important epigenetic regulators that modulate the activity
of histone and non-histone proteins leading to various cancers. Histone deacetylase 1 …
of histone and non-histone proteins leading to various cancers. Histone deacetylase 1 …
[图书][B] Computer-Aided Drug Design: QSAR, Molecular Docking, Virtual Screening, Homology and Pharmacophore Modeling
A Thakur, V Mehta, P Nagu, K Goutam - 2024 - books.google.com
Computer-Aided Drug Design (CADD) is a comprehensive guide designed for both
beginners and experienced users in CADD. This book covers the fundamental principles …
beginners and experienced users in CADD. This book covers the fundamental principles …
Pharmacophore-Based Virtual Screening Toward the Discovery of Novel GLUT1 Inhibitors
Y Tian, Y Li, X Zheng, Q Peng, S Shen - Journal of Computational …, 2022 - World Scientific
Glucose transporter 1 (GLUT1) plays an important role in the transport of glucose into cells.
Studies found that GLUT1 is highly expressed in a variety of tumor cells, and it's the rate …
Studies found that GLUT1 is highly expressed in a variety of tumor cells, and it's the rate …
In silico updates on lead identification for obesity and cancer
The prevalence of obesity has risen considerably in previous decades in the modern world,
and an additional rise is anticipated in the future decades. Several studies have established …
and an additional rise is anticipated in the future decades. Several studies have established …