A review on principles of molecular docking and its application in drug discovery
This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Pharmacy, 2024.
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Brac University
2024
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| Online Zugang: | http://hdl.handle.net/10361/23698 |
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10361-236982024-07-15T21:04:57Z A review on principles of molecular docking and its application in drug discovery Sharif Ezzaz, Ahamed Omer, Humair Bin Md School of Pharmacy, Brac University Molecular docking Virtual screening Conformational algorithms covalent docking Rigid docking Flexible docking Pharmaceutical chemistry Biomolecules--Structure Drugs--Design This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Pharmacy, 2024. Cataloged from the PDF version of thesis. Includes bibliographical references (pages 46-50). Molecular docking (MD) is a computational technique that provides structural information and binding affinity of protein-ligand complexes in its thermodynamically favored conformation. This aids researchers in identifying active ligands that form stable complexes upon binding with targeted proteins for high throughput virtual screening and potential biological activities. This article provides features of molecular docking along with its application, accuracy, drawbacks, and significance in drug discovery projects and is expected to fill up a much-needed knowledge gap in this area. MD is divided into 3 types: rigid, flexible, and covalent docking. MD applies search algorithms to analyze feasible ways of attaching with targets and a scoring function is applied to determine binding affinity. Thus, the desired structure of the ligand preferably fitting in the target is obtained. Due to the ability of analyzing ligand-protein molecular processes, MD has significantly aided in drug discovery and selected success stories are presented in this thesis as well. Ahamed Sharif Ezzaz B. Pharmacy 2024-07-15T06:46:16Z 2024-07-15T06:46:16Z ©2024 2024-03 Thesis ID 19346068 http://hdl.handle.net/10361/23698 en Brac University theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. 62 pages application/pdf Brac University |
| institution |
Brac University |
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Institutional Repository |
| language |
English |
| topic |
Molecular docking Virtual screening Conformational algorithms covalent docking Rigid docking Flexible docking Pharmaceutical chemistry Biomolecules--Structure Drugs--Design |
| spellingShingle |
Molecular docking Virtual screening Conformational algorithms covalent docking Rigid docking Flexible docking Pharmaceutical chemistry Biomolecules--Structure Drugs--Design Sharif Ezzaz, Ahamed A review on principles of molecular docking and its application in drug discovery |
| description |
This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Pharmacy, 2024. |
| author2 |
Omer, Humair Bin Md |
| author_facet |
Omer, Humair Bin Md Sharif Ezzaz, Ahamed |
| format |
Thesis |
| author |
Sharif Ezzaz, Ahamed |
| author_sort |
Sharif Ezzaz, Ahamed |
| title |
A review on principles of molecular docking and its application in drug discovery |
| title_short |
A review on principles of molecular docking and its application in drug discovery |
| title_full |
A review on principles of molecular docking and its application in drug discovery |
| title_fullStr |
A review on principles of molecular docking and its application in drug discovery |
| title_full_unstemmed |
A review on principles of molecular docking and its application in drug discovery |
| title_sort |
review on principles of molecular docking and its application in drug discovery |
| publisher |
Brac University |
| publishDate |
2024 |
| url |
http://hdl.handle.net/10361/23698 |
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AT sharifezzazahamed areviewonprinciplesofmoleculardockinganditsapplicationindrugdiscovery AT sharifezzazahamed reviewonprinciplesofmoleculardockinganditsapplicationindrugdiscovery |
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