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Table 3 Frontier orbital energies of the best seven lead compounds

From: Design, synthesis, molecular docking studies and biological evaluation of thiazole carboxamide derivatives as COX inhibitors

Compound

HOMO (eV)

LUMO (eV)

HLG (eV)*

2a

− 0.21

− 0.06

− 0.15

2b

− 0.18

− 0.05

− 0.13

2c

− 0.20

− 0.06

− 0.14

2d

− 0.19

− 0.05

− 0.14

2e

− 0.18

− 0.05

− 0.13

2f

− 0.19

− 0.06

− 0.13

2g

− 0.19

− 0.06

− 0.13

2h

− 0.20

− 0.05

− 0.15

2i

− 0.19

− 0.06

− 0.13

  1. HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital, HLG HOMO–LUMO gap energy (the difference in orbital energy between HOMO and LUMO)
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BMC Chemistry

ISSN: 2661-801X

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