Abstract:
Computational techniques in the synthesis of drug can be a handy tool in order to solve the environmental problems. Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces the use or generation of hazardous substances in all steps of particular synthesis. The present article emphases the role of computer techniques in order to synthesis of drug. The strategy behind this is to reduce the human efforts and at the same time wastage of chemicals in drug synthesis, so that we can protect our environment from hazardous chemicals. Nowadays many R & D industries works on hit and trail method in which they are not sure about the particular path of synthesis and hence it required a green route of drug syntheses to overcome the environmental problems. In the present work a series of TIBO 14 sets of compound with their biological activity is taken to know the structural requirement of the drug receptor binding interaction. Some of the physicochemical parameters like surface tension, molecular refractivity, molecular volume and some other descriptors are also taken into account. Then the statistical approach MLR (multiple linear regression) involves to predict the best drug model and in this concern the role of indicator parameter (I_Cl i.e. presence of -Cl atom at carbon of seven member ring) is important to increase the binding affinity of the drug and so as index of refraction (η) also plays vital role. Statistical results shows that the proposed model is best as far as synthesis of new drug molecule is concern
