Recently, heterogeneous catalysts have been explored eximiously in the synthesis of heterocyclic compounds. Therefore, here we used solid-supported heterogeneous silica sulfuric acid as a catalyst for the synthesis of Schiff's base of 3-chloroformylcoumarin in view of simplified procedure, reusability and acceptable efficiency, which are required in organic synthesis. An efficient and facile methodology is preferred for synthesis of a class of chromeno-3-substituted derivatives (1a–1l) with good yields. The molecular docking results showed excellent binding interactions with the Mycobacterium tuberculosis InhA-D148G mutant (PDB: 4DQU). The same biomolecules were screened for their in vitro anti-tubercular activity against the M.tb H37Rv strain and antimicrobial studies. Physico-chemistry, toxicity prediction with IC50 value and bioactivity score were also calculated for title compounds. Most active compounds were further tested for cytotoxicity studies and exhibited low-level cytotoxicity against Vero cells. The suggested conjugates are promising lead compounds for the subsequent investigation in search of new anti-tubercular agents. All the conjugates were obtained within the range and followed the Lipinski rule of 5, indicating more ‘drug-like’ nature.
β-galactosidase (EC.3.2.1.23) is an important enzyme, mainly used in the preparation of lactose hydrolyzed milk suitable for people with lactose intolerance. It is essential to understand the structural and functional aspects of various β-galactosidase produced from different sources. The present work deals with the use of bioinformatics to describe the physiochemical, functional and structural properties of β-galactosidase enzymes on Bacillus sp. selected from the gene bank of NCBI. The grand average hydropathy (GRAVY) and low range of AFY63015.1 value indicates the possibility of better interaction with water and instability index were computed to characterise YP_004205251.1, ZP_10511829.1, BAL72724.1, AFY63015.1, NP_242888.1 stating that they are stable and disulfide bridges, CYS_REC recognizes the presence of 38 cysteine residues in β-galactosidase sequences and predicted most probable SS bond patterns of pairs in YP_004981461 and 1AFY63015.1. The selfoptimized prediction method (SOPM) was used to predict the secondary structure. The SOPM results indicated the presence of alpha helix is more dominated in sequences AFY63015.1 and YP_004981461.1. Overall this represents in silico analysis of sequence, structural and functional information of β-galactosidase of Bacillus species.
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