Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research

Abstract

Quantum chemical calculations are performed over BF2R (1), B(NO)(2)R (2), B(CN)(2)R (3) and B(CH3)(2)R (4) IR: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yI)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with fluorine atoms which is BF2R are optimized at HF/6-31 +G(d), B3LYP/6-31+G(d) and M062X/6 similar to 31+G(d) level and the best level is determined by comparison of experimental and calculated results. The best calculation level is determined as M06-2X/6-31+G(d) level. The other complexes are optimized at this level. Structural properties, IR and NMR spectrum are examined in detail. Additionally, biological activities of mentioned complexes are investigated by some quantum chemical descriptors (E-HOMO, E-LUMO, I, A, E-GAP, eta, sigma, chi, CP, omega, N, Delta N-max and S) and molecular docking analyses. The interaction energies for complex (1), (2), (3) and (4) are calculated as -480.1, -443.6, -433.6 and -402.1 kJ mol(-1) respectively. As a result, it is found that boron complex with fluorine atoms (BF2R) is the best candidate for anticancer drug. (C) 2018 Elsevier B.V. All rights reserved.