In silico, in vitro and docking exploration for some novel coordination complexes derived from bioactive indole moiety

•The novel octahedral Cu(II), Co(II) and Zn(II) complexes have been successfully synthesized and characterized.•In silico, in vitro and docking exploration for novel Cu(II), Co(II) and Zn(II) complexes has been studied.•The Cu(II) and Zn(II) complexes showed MIC 12.5 µg mL−1 against E. coli, S. aureus and C. oxysporum.•Zn(II) complex showed promising anti-TB activity against M. tuberculosis (MIC 3.125 µg mL−1).•The Cu(II) complex showed excellent antioxidant activities in both in vitro and in silico analyses.