A REVIEW ON COMPUTER AIDED DRUG DESIGN (CAAD) AND IT’S IMPLICATIONS IN DRUG DISCOVERY AND DEVELOPMENT PROCESS

Chandershekar A; Bhaskar A; Manasa Rekha Mekkanti; Mathappan Rinku

Chandershekar.A Third year B. Pharmacy , Department of Pharmacy, Gautham College of Pharmacy, RT Nagar ,Bangalore ,Karnataka , India.
Bhaskar.A Third year B. Pharmacy , Department of Pharmacy ,Gautham College of Pharmacy, RT Nagar, Bangalore ,Karnataka, India
Mekkanti Manasa Rekha Pharm.D,[Ph.D], Assistance professor , Department of Pharmacy Practice ,Gautham College of Pharmacy ,RT .Nagar ,Bangalore, Karnataka ,India.
Rinku Mathappan M.Pharm, Ph-D Principal, Department of Pharmacognosy, Gautham College of Pharmacy, RT Nagar Bangalore, Karnataka, India.

Abstract

Discovery and development of new drug is generally known as a very complex process which is a time consuming process. So, computer aidded drug design approaches are used very widely to increase the efficency of the drug. Many approach of CADD are evaluated a promising techniques in all the structure based drug design and ligand based are known efficient and powerful techniques in drug development and discovery. So, both methods can be applied with molecular docking to virtual screen for identification and optimisation. Computational tools are widely used in pharmaceutical industries and research with many facets. The theoretical basis of CADD uses quantum mechanics and molecular modelling studies. It’s also based on the database searching and binding affinity on the basis of biological target. Computational techniques reduces the cost upto 50% in the drug design process. In review we give an view of computational approaches, CADD tools and current advancement in the field of chemistry.

Keywords: Computer aided drug design (CADD), Structure Based Drug Design, Ligand Based Drug Design, Docking, Virtual Screening

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References

Daina A, Blatter MC, Baillie Gerritsen V, Palagi PM, Marek D, Xenarios I, et al. Drug Design Workshop: A Web Besed Education Tool To Introduce Computer-Aided Drug Design to the General Public Journal of Chemical Education 20.
Xiang M, Cao Y, Fan W, Chen L, Mo Y. Computer-Aided aided drug design: lead discovery and optimization. Combinatorial chemistry and high throughput screening. 2012.
Ferreira LG, dos Santos RN, Oliva G, Andricopulo AD. Molecular docking and structure-based drug design strategies. Molecules. 2015;20(7).
Anderson Ac. The process of structure- based drug design. Chemistry &biology.2003.
Macalino SJ, GosuV, Hong S, choice S. Role of computer aided drug design in modern drug discover. Archives of pharmaceutical research. 2015.
Lill M. Virtual csreening in drug design. In silico models for drug discovery. 2013.
Taft CA, silvaVB. Editors. Current topics in computer aided drug design. Journal of pharmaceutical sciences and research. 2008.
Klebe G, virtual ligand screening : strategies perspective and limitai. Drug a discovery today. 2006.
Alonso H, Bliznyuk AA, Gready JE. Combining docking and molecular dynamic simultions in drug design. Med. Res. Rev. 2006.
LengauerT, Lemmen c, Rarey M, Zimmermann M. Novel technologies for virtual screening. Drug discovery today.
Griffith R, Luu TTT, Garner J. Combining structure based drug design and pharmacophore. J Mol graph maodel. 2005.
Ooms F. Molecular modeling and computer aided drug design examples of their application in medicinal chemistry. Current Med chem. 2000.
Song CM, Lim SJ, Tong JC. Recent advance in computer aided drug design. Brief in bio information. 2009.
Gowri s. A study on various computer aided drug design methodology. J Chem pharma Res. 2015.
Anderson CA. The process of structure based drug design. Chemistry and biology. 2003.
Kitchen DB, Decornez H, Furr JR, Bajorath J. Docking and scoring in virtual screening for drug discovery : methods and application. Nature review. Drug discovery. 2004.
Sousa SF, Fernandes PA, Ramos MJ . Protein ligand docking : current status and future challenges. Protein structure function bio information. 2006.
Song CM. Recent advances in computer aided drug design. Briefings in bioinformatics. 2009.
Ray SK, Bask SC, Rouchaudhury C, Roy AB, Ghosh JJ. A quantitative structure activity relationship ( QSAR).
Fujitha T. Steric effects in quantitative structure activity relationship. Pure and application. Chem. 1978.
Fujitha T, Hishioka T, Nakajima T. Hydrogen bonding parameters and it’s significance in QSAR studies. J. Med. Chem. 1977
Richards WG. Computer aided drug design. Pure and applied chemistry. 1994.
Lengaier. Bioinformatics from genomes to drugs. Wiley VCH, Weinheim, Germany 2002.
Hou T, Xu X. Recent developments and application of virtual screening in drug discovery : An overview, current pharmaceutical design. 2004.
Laurie AT, Jackson RM. Methods for the application for the prediction of protein ligand binding sites for structure based drug design and virtual ligand screening. Current. Protein. Pept. Sci. 2006.