In Silico Interaction Analysis of Selected (5) Tropane Alkaloids Against Oral Cancer Drug Targets

Objectives: In this generation, technology has become so advanced that we are able to now achieve what was believed 20 years ago to be impossible. One such advancement is the in silico interactions. It is a virtual screening which enables us to bind two compounds and check the affinity of the binding. This helps us to first screen the activity of the two compounds before money, time and energy is spent in manually performing the activity and then arriving at a failure. We will be able to concentrate on the compounds which show us positive results in the in silico interactions, thus helping us in conserving time, expenditure and energy.
Methods: The Oral carcinoma drug targets were identified by literature search and its 3D structure was downloaded from RCSB PDB, a crystallographic database. The indole alkaloids with anticancer property were identified by literature search and their 3D structure was retrieved from Pubchem, a database for chemical molecules. The docking was carried out using iGEMDOCKv2.1, a Graphical-Automatic Drug Design System for Docking, Screening and Post-Analysis.

Fitness is the total energy of a predicted pose in the binding site. The empirical scoring function of iGEMDOCK is estimated as :
Fitness = vdW + Hbond + Elec
where vdW term is van der Waal energy. Hbond and Elect terms are hydrogen bonding energy and electro statistic energy, respectively.
Results: The result was tabulated .
Conclusions: Ajmalicine shows good interaction with both drug targets and possesses the best fitness energy of all 5 tropane alkaloids.