Results 21 to 30 of about 392,769 (324)
Molecules, 2022 Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds.
Ibrahim Ahmed Shaikh +10 more
doaj +1 more source
Chemical Papers, 2014 AbstractBiguanides are a class of drugs derived from biguanide and they are the most widely used drugs for diabetes mellitus or pre-diabetes treatment. An investigation of their interaction and a transport protein such as β-lactoglobulin (BLG) at atomic level could be a valuable factor in controlling their transport to biological sites.
Mehdi Sahihi, Yousef Ghayeb
openalex +5 more sources
Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
core +2 more sources
Insilico study of stigmasterol extracted from pluchea indica as antiferility in men [PDF]
, 2023 Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and ...
Fatmawati, Diani +4 more
core +1 more source
Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking [PDF]
Journal of Molecular Modeling, 2002 Human cytochrome P450 (CYP) 2B6 activates the anticancer prodrug cyclophosphamide (CPA) by 4-hydroxylation. In contrast, the same enzyme catalyzes N-deethylation of a structural isomer, the prodrug ifos-famide (IFA) thus causing severe adverse drug effects.
Bathelt, Christine +2 more
openaire +5 more sources
Marine Drugs, 2021 Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo +3 more
doaj +1 more source
Molecular modeling to study dendrimers for biomedical applications [PDF]
, 2014 © 2014 by the authors; licensee MDPI; Basel; Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
Buhleier +15 more
core +4 more sources
Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine
Journal of Biomolecular Structure and Dynamics, 2022 Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used.
Neha Agarwal +6 more
openaire +2 more sources
Physics-based visual characterization of molecular interaction forces [PDF]
, 2017 Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension ...
Estrada, Jorge +5 more
core +4 more sources
Beni-Suef University Journal of Basic and Applied Sciences, 2020 This research provides a comprehensive analysis of QSAR modeling performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC50) against H5N1 influenza A virus by using some numerical information derived from structural and ...
Mustapha Abdullahi +2 more
semanticscholar +1 more source