Molecular modeling of indazole-3-carboxylic acid and its metal complexes (Zn, Ni, Co, Fe and Mn) as NO synthase inhibitors: DFT calculations, docking studies and molecular dynamics simulations

Synthesis molecular docking and DFT studies on novel indazole derivatives

“…The energy gap was computed using the Δ E = ( E LUMO − E HOMO ) 19 formula, and Fig. 3 displays the FMO representation.…”

Synthesis and molecular docking of novel indazole derivatives with DFT studies

“…The molecules with highest HOMO values can act as electron donors and the molecules with lowest LUMO can be the electron acceptors [14][15][16][17][18] The HOMO and LUMO energies and global reactivity parameters have been calculated for all the molecules 8a-8z using GAUSSIAN 09 for DFT calculation 6-31 + G (d,p) basis set and the obtained data has been given as Table .1 in the supportive information. Out of all the compounds evaluated, compounds 8a, 8c, and 8s had the biggest energy gap (Table 1) The energy gap was computed using the ΔE = (E LUMO -E HOMO ) [19] formula, and Fig. 3 displays the FMO representation.…”