Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach
This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Science in Biotechnology 2022.
| Hlavní autoři: | , |
|---|---|
| Další autoři: | |
| Médium: | Diplomová práce |
| Jazyk: | English |
| Vydáno: |
Brac University
2023
|
| Témata: | |
| On-line přístup: | http://hdl.handle.net/10361/17897 |
| id |
10361-17897 |
|---|---|
| record_format |
dspace |
| spelling |
10361-178972024-09-04T07:25:26Z Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach Alam, Ratul Bin Aziz, Nasif Ferdausi, Nourin Department of Mathematics and Natural Sciences, Brac University Cardiovascular diseases Binding energy Protein active sites Protein tunnels Molecular docking analysis Molecular dynamic simulation Phytochemicals Statins Statin alternatives Phytochemicals. This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Science in Biotechnology 2022. Catalogued from PDF version of thesis. Includes bibliographical references (pages 41-47). With an estimated 17.9 million deaths each year, cardiovascular disease (CVD), particularly myocardial infarction (MI), is the leading cause of death globally. Most MIs are caused by thrombi that form over ruptured atherosclerotic plaques obstructing coronary arteries. Despite the outstanding benefits of lipid-lowering medications, 50% to 70% of patients who achieve their lipid lowering targets still have a high CVD risk. LOX-1 (lectin-type oxLDL [oxidized lowdensity lipoprotein] receptor 1), a membrane receptor of oxLDL, has lately emerged as a viable target for CVD treatments. Various studies suggest that LOX-1 is involved in all the main steps in the pathogenesis of atherosclerosis. The aim of this research is to study the target specificity of various phytochemicals for the LOX-1 receptor and to assess their therapeutic potentialities depending on the stability of ligand-protein complexes. This study utilizes various tools and software to carry out pharmacokinetic analysis, molecular docking and molecular dynamics simulation to determine the drug likeness of the ligands, the strength of the binding affinity, hydrogen bonding and hydrophobic interactions and the various measures of dynamics simulation to predict the stability of the complexes. Among the initial 40 compounds chosen, 10 best compounds were picked based upon their drug-likeness, toxicity, absorption and clearance. Upon conducting the molecular docking simulation for these compounds alongside the statins, it was derived that the compounds generally showed a higher binding affinity compared to the statins. Upon completing the molecular dynamic simulation (MDS) for these complexes, it was derived that most of the compounds chosen showed promising results in terms of binding versatility and free binding energy. Ratul Alam Nasif Bin Aziz B. Biotechnology 2023-02-16T07:58:13Z 2023-02-16T07:58:13Z 2022 2022-06 Thesis ID: 17236013 ID: 18336031 http://hdl.handle.net/10361/17897 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. 47 pages application/pdf Brac University |
| institution |
Brac University |
| collection |
Institutional Repository |
| language |
English |
| topic |
Cardiovascular diseases Binding energy Protein active sites Protein tunnels Molecular docking analysis Molecular dynamic simulation Phytochemicals Statins Statin alternatives Phytochemicals. |
| spellingShingle |
Cardiovascular diseases Binding energy Protein active sites Protein tunnels Molecular docking analysis Molecular dynamic simulation Phytochemicals Statins Statin alternatives Phytochemicals. Alam, Ratul Bin Aziz, Nasif Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| description |
This thesis is submitted in partial fulfillment of the requirements for the degree of Bachelor of Science in Biotechnology 2022. |
| author2 |
Ferdausi, Nourin |
| author_facet |
Ferdausi, Nourin Alam, Ratul Bin Aziz, Nasif |
| format |
Thesis |
| author |
Alam, Ratul Bin Aziz, Nasif |
| author_sort |
Alam, Ratul |
| title |
Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| title_short |
Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| title_full |
Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| title_fullStr |
Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| title_full_unstemmed |
Target specificity of different phytochemicals in preventing the binding of OxLDL To LOX-1: An in silico approach |
| title_sort |
target specificity of different phytochemicals in preventing the binding of oxldl to lox-1: an in silico approach |
| publisher |
Brac University |
| publishDate |
2023 |
| url |
http://hdl.handle.net/10361/17897 |
| work_keys_str_mv |
AT alamratul targetspecificityofdifferentphytochemicalsinpreventingthebindingofoxldltolox1aninsilicoapproach AT binaziznasif targetspecificityofdifferentphytochemicalsinpreventingthebindingofoxldltolox1aninsilicoapproach |
| _version_ |
1814309296342564864 |