Authors :
Anand B. Sarak; Renuka P. Dabholkar
Volume/Issue :
Volume 9 - 2024, Issue 12 - December
Google Scholar :
https://tinyurl.com/3z5mwd6x
Scribd :
https://tinyurl.com/4kcwct6w
DOI :
https://doi.org/10.5281/zenodo.14540188
Abstract :
A molecular docking is a computational
technique essential in drug design, particularly in
predicting how small molecules (ligands) bind to target
proteins. It begins with the significance of Computer-
Aided Drug Design (CADD) in modern drug discovery
and elaborates on its types—Structure-Based Drug
Design (SBDD) and Ligand-Based Drug Design (LBDD).
Molecular docking, a key aspect of SBDD, involves
predicting how ligands interact with target proteins,
crucial in developing treatments for diseases like HIV,
where protease inhibitors were created using this
approach. The document outlines methodologies like
Monte Carlo and fragment-based approaches, along with
docking types (rigid, semi-flexible, and flexible). It also
highlights tool like AutoDock used for molecular docking
studies. A case study involving docking of ACE inhibitors
(Captopril, Enalapril, Ramipril) for antihypertensive
activity is presented. Results showed promising binding
energies, with Captopril exhibiting the highest binding
energy at the ACE active site, indicating its effectiveness.
The document concludes by discussing the relevance of
molecular docking in drug design and its broader
applications in industrial and environmental studies.
Keywords :
Docking ACE Inhibitors, Molecular Docking, Molecular Modelling, Ligand-Protein Interaction, Captopril, Enalapril, Ramipril Docking, CADD.
References :
- Jasmeen Jahangir Naikwadi , Pro. Miss Neha Desai , Dr . Sachin Kumar V. Patil. Computer aided drug design- an overview. International journal of creative research thoughts.2021;9(10):235.
- Surabhi, B. K. Singh. Computer aided drug design: an overview. Journal of drug delivery and therapeutics.2018;8(5)504-505.
- Rucha S Waghmode, Akshata B. Lasure, Shyamlila B Bavage, Nandkishor B. Bavage. Computer Aided Drug Design (CADD).IJIRT;2021:8(3)362.
- Aslan Peter. Principle and Applications of Structure Based Drug Design. Drug designing; open access2023;12(1)1
- Suchitra M. Ajjarapu, Apoorv Tiwari, Pramod Wasudeo Ramteke ,Dev Bukhsh Singh and Sundip Kumar. . Ligand-based drug designing. Online (Bioinformatics. Https://doi.org/10.1016/B978-0-323-89775-4.00018-3).
- Daniel A. Gschwend, Andrew C. Good, and Irwin D. Kuntz. Molecular Docking Towards Drug Discovery. Journal of molecular recognition.1996;9.175
- Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management P. C.Agu1, C.A. Afukwa. O. U. Orji1, E. M. Ezeh, et.al. Scientific report(www.nature.com/scientificreports)
- Bhawna Poudyal. Molecular Docking Technique. National Journal of Pharmaceutical Sciences 2021; 1(1): 08-14
- M. Chaudhary and K. Tyagi. A review on molecular docking and it’s application. International journal of advanced research. 2024;12(03)1144-1145
- Keval Raval, Tejas Ganatra. Basics, types and applications of molecular docking: A review. IP International Journal of Comprehensive and Advanced Pharmacology.2022;7(1):12-16.
- Aditi sharma1, saloni kunwar1, vaishali1, vaishali agarwal et. Al molecular docking: an explanatory approach in structure-based drug designing and discovery: Review Article. International Journal of Pharmacy and Pharmaceutical Sciences. 2021;6(13):8
- Chaudhary KK, Mishra N (2016) A Review on Molecular Docking: Novel Tool for Drug Discovery. JSM Chem 4(3): 1029.
- Raghupathy Anchalaa b, Nanda K. Kannurib, Hira Pantb, Hassan Khana, et.al Hypertension in India: a systematic review and meta-analysis of prevalence, awareness, and control of hypertension www.jhypertension.com 2014;6(32):6
- T. Anantha lakshmi, M. Ramesh, B. Mounika, K. Bhuvaneswari, Sreekanth Nama. Review on Hypertension International Journal of Current Trends in Pharmaceutical Research 2013; 1 (2): 88-96
- Goit, L.N. and Yang, S.N. (2019) Treatment of Hypertension: A Review. Yangtze Medicine,3, 101-123.https://doi.org/10.4236/ym.2019.32011
- David Coates The angiotensin converting enzyme (ACE) The International Journal of Biochemistry & Cell Biology 35 (2003) 769–773
- Natesh, R., Schwager, S.L.U., Sturrock, E.D., Acharya, K.R. Crystal Structure of Human Angiotensin Converting Enzyme (Native). PDB DOI: https://doi.org/10.2210/pdb1o8a/pdb. [Accessed: 03 October, 2024]
- Fang L, Geng M, Liu C, Wang J, Min W, Liu J (2019) Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors. PLoS ONE 14(4): e0215609. Doi:10.1371/journal.pone.0215609.
A molecular docking is a computational
technique essential in drug design, particularly in
predicting how small molecules (ligands) bind to target
proteins. It begins with the significance of Computer-
Aided Drug Design (CADD) in modern drug discovery
and elaborates on its types—Structure-Based Drug
Design (SBDD) and Ligand-Based Drug Design (LBDD).
Molecular docking, a key aspect of SBDD, involves
predicting how ligands interact with target proteins,
crucial in developing treatments for diseases like HIV,
where protease inhibitors were created using this
approach. The document outlines methodologies like
Monte Carlo and fragment-based approaches, along with
docking types (rigid, semi-flexible, and flexible). It also
highlights tool like AutoDock used for molecular docking
studies. A case study involving docking of ACE inhibitors
(Captopril, Enalapril, Ramipril) for antihypertensive
activity is presented. Results showed promising binding
energies, with Captopril exhibiting the highest binding
energy at the ACE active site, indicating its effectiveness.
The document concludes by discussing the relevance of
molecular docking in drug design and its broader
applications in industrial and environmental studies.
Keywords :
Docking ACE Inhibitors, Molecular Docking, Molecular Modelling, Ligand-Protein Interaction, Captopril, Enalapril, Ramipril Docking, CADD.