Results 21 to 30 of about 13,822,676 (240)

Pharmacophore-guided drug design using LdNMT as a model drug target for leishmaniasis

, 2023
Leishmaniasis is caused by Leishmania genus parasites and has a high mortality rate. The available drugs to treat leishmaniasis fail due to acquired resistance in parasites.
Sonavane Uddavesh (15351654), Prakash Saudagar (7274543), Uppuladinne Mallikarjunachari (15351651), Banesh Sooram (15351648)   +3 more
core   +1 more source

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Natural Product Communications, 2016
A single, merged pharmacophore hypothesis is derived combining 2000 pharmacophore models obtained during a 20 ns molecular dynamics simulation of a protein-ligand complex with one pharmacophore model derived from the initial PDB structure.
Marcus Wieder, Ugo Perricone, Thomas Seidel, Thierry Langer   +3 more
doaj   +1 more source

Ligand Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies of Asymmetrical Hexahydro-2H-Indazole Analogs of Curcumin (AIACs) to Discover Novel Estrogen Receptors Alpha (ERα) Inhibitor

Indonesian Journal of Chemistry, 2020
The estrogen receptor alpha (ERα) plays an important role in breast development and pro-proliferation signal activation in the normal and cancerous breast. The ERα inhibitors were potentially active as cytotoxic agents against breast cancer.
Hariyanti Hariyanti, Kusmadi Kurmardi, Arry Yanuar, Hayun Hayun   +3 more
doaj   +1 more source

Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products

Natural Product Communications, 2022
Background: The SARS-CoV-2 main protease (M pro ) is an attractive target for drug discovery. Methods: A pharmacophore model was built using the three-dimensional (3D) pharmacophore generation algorithm HypoGen in Discovery Studio 2019.
Jing Wang, Yu Jiang, Yingnan Wu, Hui Yu, Zhanli Wang, Yuheng Ma   +5 more
doaj   +1 more source

Identification of Novel AXL Kinase Inhibitors Using Ligand-Based Pharmacophore Screening and Molecular Dynamics Simulations

Crystals, 2022
AXL kinase is a promising target in novel drug discovery for cancer. A ligand-based pharmacophore model was generated with the Pharmit web server. Its inbuilt PubChem molecule database was screened and led to 408 candidate molecules.
Lavanya Nagamalla, J. V. Shanmukha Kumar, Mohammed Rafi Shaik, Chintakindi Sanjay, Ali M. Alsamhan, Mohsin Ahmed Kasim, Abdulrahman Alwarthan   +6 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2023
<p><a href="https://www.knime.com">KNIME</a> plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ...
Stefan Verhoeven
core   +1 more source

Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)

BMC Research Notes, 2020
Objectives The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets.
Woon Yi Law, Mohd Razip Asaruddin, Showkat Ahamd Bhawani, Samsur Mohamad   +3 more
doaj   +1 more source

5-Demethoxy-10′-ethoxyexotimarin F, a New Coumarin with MAO-B Inhibitory Potential from Murraya exotica L.

Molecules, 2022
Rutaceae plants are known for being a rich source of coumarins. Preliminary molecular docking showed that there was no significant difference for coumarins in Clausena and Murraya, both of which had high scoring values and showed good potential ...
Zhen-Ru Xia-Hou, Xiao-Fei Feng, Yu-Fei Mei, Yin-Yan Zhang, Tong Yang, Jie Pan, Jing-Hua Yang, Yun-Song Wang   +7 more
doaj   +1 more source

Ligand-based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Potential Topoisomerase I Inhibitors

Computational and Structural Biotechnology Journal, 2019
Camptothecin (CPT), a natural product and its synthetic derivatives exert potent anticancer activity by selectively targeting DNA Topoisomerase I (Top1) enzyme.
Sourav Pal, Vinay Kumar, Biswajit Kundu, Debomita Bhattacharya, Nagothy Preethy, Mamindla Prashanth Reddy, Arindam Talukdar   +6 more
doaj   +1 more source

Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model

Frontiers in Chemistry, 2023
Introduction: Evodiae Fructus (EF) is the dried, near ripe fruit of Euodia rutaecarpa (Juss.) Benth in Rutaceae. Numerous studies have demonstrated its anti-liver cancer properties. However, the molecular mechanism of Evodiae fructus against liver cancer
Peng-Yu Chen, Lin-Tao Han, Lin-Tao Han
doaj   +1 more source