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This work dealt with the investigation of the methyl 9H-pyrido[3,4-b]indole-3-carboxylate (Basic compound) and its C1-substituted derivatives to search for the best substituent group that enhances the chemical reactivity behavior of the Basic compound. In this context, DFT (Density Functional Theory) calculations were performed at B3LYP level of theory at three basis sets, also in 10 different solvents because the chemical behavior strongly depends on the solvent media. This study revealed that the anthracene-9-yl substitution on the C1-position of the Basic compound has increased the chemical reactivity of the Basic compound more than those of the other substituent groups. Also, the results were supported by the NBO analysis: the highest electron delocalization for the structure A was found out π C19-C20→ pv C42-C43 with the interaction energy of the 50.98 kcalmol-1, due to the anthracene-9-yl substitution on the C1-position of the Basic compound makes the electron delocalization on the substituted compound enhances, at 6-311++g**basis set in the water phase.

This research has focused on the chemical reactivity behavior of N-1 substituted βCCM derivatives which are isolated from natural or synthetically sources. These compounds as antitumor agents have an important role in human cancer cell lines as well as antiviral, antimalarial activity and so on. Geometry optimizations have been conducted by using DFT method with several basis sets and in 10 different solvent environments. The Isodensity version of Polarized Continuum Model has been used to evaluate the solvent effect on chemical stability and its related properties. We can suggest that global reactivity descriptors can be used to get the relationship between aromaticity and chemical behavior: the structure unit 2 and its corresponding substituted structures are the most stable structures thermodynamically because these structures are more aromatic than those of the others. The electrostatic potential value on the electron density surface have changed in following order: 2A (-9.696e -2 ) < 0A (-9.689e -2 ) < 1A (-9.343e -2 ) of each molecule including anthracene 9-yl substituted and have changed as 2 (-0.128) < 0 (-0.123) < 1 (-0.114) for corresponding non-substituted structures, at 6311++g(d,p) basis set in water phase. Hopefully, this paper will provide the useful information on evaluation or explanation of chemical properties of the antitumor agents used in cancer treatment.

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