1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 z Biological Chemistry & Chemical Biology Synthesis and Immobilization of Benzothiazole-Appended Triazole-Silane: Biological Evaluation and Molecular Docking Approach Gurjaspreet Singh,* [a] Kavita Chowdhary, [a] Pinky Satija, [a] Akshpreet Singh, [a] Baljinder Singh, [b] Kashmir Singh, [b] Cristo ´ bal Espinosa, [c] M. Angeles Esteban,* [c] Rakesh Sehgal, [d] and Vikas Verma [e] The present work involves the synthesis of Benzothiazole capped triazole-silane (3) by ‘Click Silylation’ and its immobiliza- tion onto silica surface. This new silane is characterised by IR, 1H, 13C spectroscopy. TGA, TEM and SEM were the evidence for its adsorption at silica surface. The anti-parasitic, anti bacterial and anti oxidant activity of synthesised compounds was evaluated. The results shows that nanoparticle of silane displayed more significant activity as compared to benzothia- zole derived silane (3) against G. lamblia, T. vaginalis, various bacterial strains (E.coli, Bacillus subtillus, Staphylococcus aureus, Vibrio cholera) and showed potential anti-oxidant activity. Further Molecular docking study was performed to analyse the binding manner and enzyme inhibitory activity of compound-3 with b-glucuronidase. Introduction Benzothiazole is heterocyclic compound having bicyclic frame- work, a benzene nucleus fused with five-membered thiazole ring. Benzothiazoles have admirable biological properties and effortless access which makes this scaffold an interesting moiety for designing new derivatives. [1–5] Presence of heteroa- toms makes it reactive and allows it for further functionalizatio- n.Amongst different functionalities, terminal alkyne-functionali- zation has drawn tremendous interests in scientific fields [6,7] since it allows easy introduction of various pendant functional molecules onto desired moiety through convenient “click” reaction without basic skeleton degradation. “Click” chemistry is preferred to insert a triazole linker between two subsequent units having a great significance in formation of new biomaterials with unique physical and chemical properties. [8–15] In 1,4-disubstituted 1,2,3-triazole, high dipole moment make it hydrogen bond acceptor and attribute to binding ability towards biological sites and improving properties. Benzothia- zole and triazole based derivatives also showed inhibitory activity due to interaction of electron rich heteroatoms with active site of various enzymes. [16,17] Consequently, these bio- logically active organic structural motifs with heterocyclic rings when coupled to any inorganic domains have manifested biochemical potential in resulting organic-inorganic hybrids. The research field of silanes resulting in hybrid organic- inorganic complexes has expanded extremely as biochemical, analytical and therapeutic agents and dealing with different aspects of organ metallic compounds and wide areas of biocoordination chemistry .[18] Multi-component reactions are now most considerable synthetic means of designing new bio-inorganic molecules with pharmaceutical interest. To introduce diversity, a new route has been discovered to modify benzothiazole to con- jugate with inorganic silane through triazole linker leads to more specific and potent hybrid bio-inorganic complex [3], which was screened for its molecular docking study to analyze its inhibitory action against b-glucuronidase enzyme. Further, synthesize silane [3] made to adsorbed on silica nanospheres by interaction with surface hydroxyl groups. The compound 3 and 3-NPs are synthesized in a multistep synthetic route and their comparative biological studies were performed. [a] Dr. G. Singh, K. Chowdhary, P. Satija, A. Singh Department of Chemistry and Centre of Advanced Studies Panjab University Chandigarh, 160014, India E-mail: gjpsingh@pu.ac.in [b] Dr. B. Singh, Dr. K. Singh Department of Biotechnology Panjab University Chandigarh, 160014, India [c] C. Espinosa, Prof. M. A. Esteban Department of Cell Biology & Histology, Faculty of Biology University of Murcia 30100 Murcia, Spain E-mail: aesteban@um.es [d] Prof. R. Sehgal Department of Medical Parasitology PGIMER Chandigarh-160012, India [e] Dr. V. Verma Guru Jhambeshwar University of Science and Technology Hisar 125001, India Supporting information for this article is available on the WWW under https://doi.org/10.1002/slct.201703017 Full Papers DOI: 10.1002/slct.201703017 1609 ChemistrySelect 2018, 3, 1609 – 1614  2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim