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- Title
Docking Conformation of Bacillus licheniformis Keratinase enzyme and PMSF ligand.
- Authors
Jayalakshmi, T.; Krishnamoorthy, P.; Kumar, G. Ramesh; Sivamani, P.
- Abstract
The availability of high-resolution data on molecules involved in critical metabolic pathways has trigg ered the development of techniques utilizing computational and structural data in the quest for novel compound for therapeutic rel evance. Various algorithms have b een developed to tackle the docking problem. A well -known example of such an algori thm is the ICM Program of Serge Batalov and co-worker s. Docking is hard beca use the main problem i s the dimension of the conformational space to be explored, rigid structure alignment, rigid docking and flexible docking. Docking scoring criteria includes geometric match which prevent overlap between atoms of the receptor and ligand, maximum shape compatibility, large surface b urial and no large cavity at interface and energetic m atch. Docking search strategie s such as full search, directed search, pseudo random are also used to identify the chemical structure of the target m olecule. The main objective of this work is to identify the 2D and 3D Chemical structure of PMSF and bin ding site Pockets for Bacillus lichenif ormis keratinase enzyme were found and analyzed.
- Subjects
MOLECULES; BACILLUS licheniformis; ALGORITHMS; GEOMETRIC analysis; LIGANDS (Biochemistry); CHEMICAL structure
- Publication
Drug Invention Today, 2011, Vol 3, Issue 8, p200
- ISSN
0975-7619
- Publication type
Article