Ounds showed promising bioactivity as implied from docking parameters in Tables 6, 7, which indicates the drug likeness properties against kinase inhibitor, protease and enzyme inhibitors. Alternatively, compounds 8b, 10b, and 12b-c showed no activity ADAM17 Inhibitor web because the activities have been out the overlapped location amongst the enzyme inhibitors and drug-likeness molecules.Molecular DockingThe docking research against 1kzn had been subjected to our selenium compound as well as the well-known antibacterial drug “gentamicin.” The 1kzn can be a code for the 24 kDa gyrase fragment; DNA gyrase is a principal protein involving in replication and transcription of bacterial circular DNA. Several antibacterial drugs are identified to target DNA gyrase, inducing bacterial death (Lafitte et al., 2002). In term with the docking study, our compound divided into two groups: Group (A) [9b, 12b, 14e, 14f, and 16d] which have higher antibacterial activity and have score varies from (-6.47 to -7.41) that is MMP-8 site reasonably less than the score achieved by the gentamicin (-8.79). Group (B) [8b, 10b, 12a, 12c, and 14d] which have moderate antibacterial activity and have score varies from (-5.87 to 6.55). As apparent in the docking research, Tables three and Figures 4, five, all selenium compounds interact just about inside the sameChemical Reactivity DescriptorsInterestingly, the computational investigation by DFT is an exceptional tool in designing of new components and attracts attentions of a lot of researchers in recent reports in illustration with the biological activities (Hagar et al., 2020a; Almehmadi et al., 2021; Mohammed et al., 2021; Parveen et al., 2021). Recently, the frontier orbitals, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) andFrontiers in Chemistry | www.frontiersin.orgMay 2021 | Volume 9 | ArticleAbdellattif et al.Efficient Synthesis of SelenopyridinesSCHEME two | Synthesis of hydroselenonicotinonitrile 14d-f.SCHEME 3 | Synthesis of selenopheno[2, 3-b]pyridine derivative 16d.their power gaps happen to be utilised to prove numerous chemical reactivity types with the biological characters. In addition, several biological activities which include antifungal (Joshi et al., 2018, 2020), anticancer (Kumar et al., 2018; Hagar et al., 2019; Khodair et al., 2020), antimicrobial (Grover et al., 2000; Malhotra et al., 2017; Kumer et al., 2019), cytotoxic (Aljuhani et al., 2018; Da Costa et al., 2018; Rachedi et al., 2019) activities as well as a new-drugdesign field (Lewis, 2003) may very well be investigated in terms of the relationship with the energy on the FMOs. Diverse vital elements, such as the potential with the electronic ionization (I = HOMO ) along with the electron affinity from the LUMO (A = LUMO ) might be estimated in the FMOs. Furthermore, the FMOs is an outstanding tool to appraise numerous chemical reactivity descriptors, which include softness (), global hardness (), electronegativity () (an indicator for the electronic acceptance ability of the compound i.e., Lewis acidity), and electrophilicity () (an appraisal for the lower power ofelectronic transition), which may be calculated as followed (Ortega et al., 2020) and shown in Table eight. 1 = – (EHOMO + ELUMO ) 2 1 = – (EHOMO – ELUMO ) two 1 = two = two (1) (2) (3) (four)Lately, the power level as well as the energy gap of your frontier molecular orbitals (HOMO and LUMO) have been reported to influence the binding affinity in the compounds and to direct the interactive mode together with the receptor proteins.Frontiers in Chemistry | www.frontiersin.orgMay 2021 | Vol.