Results 41 to 50 of about 37,292 (264)

Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design

Molecules, 2023
Benzoquinolines are used in many drug design projects as starting molecules subject to derivatization. This computational study aims to characterize e benzoquinone drug space to ease future drug design processes based on these molecules.
Claudiu N. Lungu, Violeta Mangalagiu, Ionel I. Mangalagiu, Mihaela C. Mehedinti   +3 more
doaj   +1 more source

Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors

, 2023
Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite the lack of effective therapies.
Md. Sanower Hossain (12978107), Md. Alimul Islam (14431264), Saiful Nizam Tajuddin (14431273), Mahmoud E. S. Soliman (9270176), Abu Hasnat Mustafa (14017430), Amit Dubey (4333834), Aisha Tufail (14431267), Mohd Fadhlizil Fasihi Mohd Aluwi (14431270), A. K. M. Moyeenul Huq (14431261), Abdul Rashid Issahaku (12479229), Miah Roney (14141037)   +10 more
core   +1 more source

The Integration of Pharmacophore-Based 3D-QSAR Modeling and Virtual Screening in Identification of Natural Product Inhibitors against SARS-CoV-2 [PDF]

Pharmaceutical Sciences, 2021
Background: The current outbreak of Coronavirus Disease 2019 (SARS-CoV-2) led to public health emergencies all over the world and made it a global concern. Also, the lack of an effective treatment to combat this virus is another concern that has appeared.
Samira Norouzi, Maryam Farahani, Samad Nejad Ebrahimi   +2 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2019
KNIME plugin with nodes to convert and align pharmacophores. A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

An Improved Receptor-Based Pharmacophore Generation Algorithm Guided by Atomic Chemical Characteristics and Hybridization Types

Frontiers in Pharmacology, 2018
Pharmacophore-based virtual screening is an important and leading compound discovery method. However, current pharmacophore generation algorithms suffer from difficulties, such as ligand-dependent computation and massive extractive chemical features.
Gaoqi He, Gaoqi He, Bojie Gong, Jianqiang Li, Yiping Song, Shiliang Li, Xingjian Lu, Xingjian Lu   +7 more
doaj   +1 more source

Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011

, 2012
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach Janosch, Klingler Franca-Maria, Daniel Moser, Franca-Maria Klingler, Ewgenij Proschak, Proschak, Ewgenij, Buscató, Estel la, Janosch Achenbach, Joanna Wisniewska, Wisniewska, Joanna Marta, la Buscató Estel, Achenbach, Janosch, Hahn, Steffen, Hofmann Bettina, Estel la Buscató, Steffen Hahn, Steinhilber Dieter, Proschak Ewgenij, Hahn Steffen, Dieter Steinhilber, Moser Daniel, Bettina Hofmann, Klingler, Franca-Maria, Hofmann, Bettina, Wisniewska Joanna, Moser, Daniel, Steinhilber, Dieter   +26 more
core   +1 more source

3D-e-Chem/knime-pharmacophore: v1.0.0

, 2017
<p>KNIME 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 ligand by a biological macromolecule.
Marton Vass, Ross McGuire, Albert J. Kooistra, Chris de Graaf, Stefan Verhoeven   +4 more
core   +1 more source

Pharmacophore-Based Design of New Chemical Scaffolds as Translational Readthrough-Inducing Drugs (TRIDs)

, 2020
Translational readthrough-inducing drugs (TRIDs) rescue the functional full-length protein expression in genetic diseases, such as cystic fibrosis, caused by premature termination codons (PTCs).
Raffaella Melfi (463474), Ambra Campofelice (8473557), Anna Maria Almerico (1965865), Laura Lentini (84238), Giulia Culletta (8473560), Andrea Pace (1309779), Ivana Pibiri (1309782), Marco Tutone (2654020), Riccardo Perriera (8473554)   +8 more
core   +1 more source

Targeting Monoamine Oxidase B for the Treatment of Alzheimer’s and Parkinson’s Diseases Using Novel Inhibitors Identified Using an Integrated Approach of Machine Learning and Computer-Aided Drug Design

Mathematics, 2023
Neurological disorders are disorders characterized by progressive loss of neurons leading to disability. Neurotransmitters such as nor-adrenaline, dopamine, and serotonin are partially regulated by the enzyme monoamine oxidase (MAO).
Arif Jamal Siddiqui, Sadaf Jahan, Maqsood Ahmed Siddiqui, Andleeb Khan, Mohammed Merae Alshahrani, Riadh Badraoui, Mohd Adnan   +6 more
doaj   +1 more source

Pharmacophore Analyses of SARS-CoV-2 Active Main Protease Inhibitors Using Pharmacophore Query and Docking Study

, 2020
The coronavirus disease (COVID-19) pandemic is the most important current problem in the world. Many researchers have focused on approved drugs or new drug candidates to combat the pandemic.
Muhammet, Karaman
core   +1 more source