These days, heterocyclic ligands with N-and O-contributor and their metal buildings are captivating examination point that ceaselessly gives us new data about recently combined mixtures. We depict in this the blend and primary portrayal of another savvy antiviral complex containing pyridine as a N-contributor ligand and Mo (VI) as a focal metal particle. The perplexing shows fantastic strength at its 3D atomic construction, this was upheld by computing its latent capacity and steric energy from Gaussian capacity. The absorbance spectra of the [Mo(Py)6] complex show unmistakable serious pinnacles compares to intra ligand π→π*, n→π and charge move advances. The savvy complex in 4.5% of BSA, separately, shows red change in tops relates to LCT and MLCT advances due to the polar and van der Waals communications with BSA protein. The atomic docking investigation of the complex with COVID-19 infection (PDB: 6LU7) shows solid polar association with different amino acids present in the spike proteins. The perplexing shows fantastic restricting energies of - 5.5 kcal mol-1. This makes them potential lead compounds for advancement into competitors against the SARS-COV-2 treatment.

Keywords: BSA Binding, SARS-COV-2 Docking, Pyridine-Mo-complex, Potential energy, Gaussian program.

[1] V. D. Dolzhenko, N. M. Kurnoson, S. Trayanov, Z. Anorg. Allg. Chem., 2014, 640, 341-351.

[2] A. Ashraful, A. Hironori, J. Photochem. Photobiol., A. 2003, 158, 131-138.

[3] G. L. Wang, H. J. Jiao, K. L. Liu, X. M. Wu, Y. M. Dong, Z. J. Li, J. A. Zhang, Electrochem. Commun., 2014.

[4] A. M. Kuchison, M. O. Wolf, B. O. Patrick, Dalton Trans., 2011, 40, 6912-6921.

[5] J. Ding, Y. Li, H. Hu, L. Bai, S. Zhang, N. Yuan, Nanoscale Res. Lett., 2013 , 8,  1-9.

[6] A. K. Singh, O. P. Pandey, and S. K. Sengupta, Spectrochimica Acta—Part A: Molecular and Biomolecular Spectroscopy. 2012, 85, 1–6.

[7] G. B. Bagihalli, P. G. Avaji, S. A. Patil, and P. S. Badami, European Journal of Medicinal Chemistry, 2008, 43, 2639–2649.

[8] R. Franski, B. Giercyzyk, G. Schroeder, S. Pieper, A. Springer, and M. Linscheid, Central European Journal of Chemistry, 2007, 5,  316–329.

[9] T. Mangamamba, M. C. Ganorkar, and G. Swarnabala, Int. Journal of Inorganic Chemistry, 2014, 4, 21-30.

[10] Rai B.K, Kumari R, Orient J Chem 2013, 29, 3.

[11] M. H. Khalil, Eman H. Ismail, Gehad G. Mohamed, Ehab M. Zayed, Ahmed Badr. Open Journal of Inorganic Chemistry, 2012, 2, 13-21.

[12] Surati, K.R. and Thake, B.T. Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy, 2010.

[13] Bharty, M.K., Srivastava, A.K., Dulwere, R., Butcher, R.J. and Singh, N.K. Polyhedron, 2011, 30, 990-996.

[14] Joule, J. A.; Mills, K. Heterocyclic Chemistry (5th ed.)2010. Chichester: Blackwell Publishing.

[15] Altaf AA, Shahzad A, Gul Z, et al. A review on the medicinal importance of pyridine derivatives. Journal of Drug Design and Medicinal Chemistry. 2015,1, 1.

[16] Schwarz, Guenter; Belaidi, Abdel A ". Molybdenum in Human Health and Disease". In Astrid Sigel; Helmut Sigel; Roland K. O. Sigel (eds.). Interrelations between Essential Metal Ions and Human Diseases. Metal Ions in Life Sciences. 2013, 13.pp. 415–450.

[17] Holleman, Arnold F.; Wiberg, Egon, Inorganic chemistry. Academic Press, 2001 p.1384.

[18] Abumrad, N. N. "Molybdenum—is it an essential trace metal?". Bulletin of the New York Academy of Medicine.1984, 60, 163–71.

[19] Lai, C. C.; Shih, T. P.; Ko, W. C.; Tang, H. J.; Hsueh, P. R. Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) and Coronavirus Disease-2019 (COVID-19): The Epidemic and the Challenges. Int. J. Antimicrob. Agents, 2020, 55 (3), 105924.

[20] Liu, X.; Zhang, B.; Jin, Z.; Yang, H.; Rao, Z. The Crystal Structure of COVID-19 Main Protease in Complex with an Inhibitor N3. PDB release, 2020, 119, 17–20.

[21] Abd El-Aziz, T. M.; Stockand, J. D. Recent Progress and Challenges in Drug Development against COVID-19 Coronavirus (SARS-CoV-2) - an Update on the Status. Infect. Genet. Evol., 2020, 83, 104327.

[22] Ibrahim, I. M.; Abdelmalek, D. H.; Elshahat, M. E.; El-ky, A. A. COVID-19 Spike-Host Cell Receptor GRP78 Binding Site Prediction. J. Infect., 2020, 80 (5), 554–562.

[23] Dinesh, D. C.; Chalupska, D.; Silhan, J.; Veverka, V.; Boura, E. Structural Basis of RNA Recognition by the SARS-CoV-2 Nucleocapsid Phosphoprotein. bioRxiv, 2020, 2020.04.02.022194.

[24] Lung, J.; Lin, Y. S.; Yang, Y. H.; Chou, Y. L.; Shu, L. H.; Cheng, Y. C.; Liu, H. Te; Wu, C. Y. The Potential Chemical Structure of Anti-SARS-CoV-2 RNA-Dependent RNA Polymerase. J. Med. Virol., 2020, 92, 693–697.

[25] Pushparaj L T., Alexander, V. ‘Trinuclear Gd(III) Metal Complex with Amide Core Display Remarkable Enhancement in Relaxivity’. Applied Magnetic Resonance. 2017; 48(8), 813–825.

[26].  Pushparaj L T., Uma, D M. ‘Developing Novel Coumarone-Phenyl Amide Functionalized [Gd(III)-Pt(IV)] Complex as High T1, T2 Relaxive M-MRI Contrast Agent for Cancer Diagnosis’. Irish Interdisciplinary Journal of Science & Research. 2021; 5: 51-63

[27] Pushparaj L T., Francy I R E., M. Uma, D M. ‘HSA and CA-125 Binding Study of [Pr-(DO3-Ch-Ph-Am-Gd (III))2Pt(IV)] Complex as M-MRI Contrast Agent for Ovarian Cancer Treatment’. Journal for Innovative Development in Pharmaceutical and Technical Science. 2021; 4: 1-8.

[28] Pushparaj L T., Francy I R E., Sathya, S. ‘Therapeutic Properties of Gd(III)-Ir(III) Complex for Non-invasive Detection of Ovarian Cancer Through M-MR Imaging’. Irish Interdisciplinary Journal of Science & Research. 2021; 5: 23-33.

[29] Pushparaj L T., Sathya, S. ‘Novel Designing of Ir(III)(Tris-Coumarin) Cored Gd(III) Complex as Targeted MRI CAs for Ovarian Cancer Treatment’. Irish Interdisciplinary Journal of Science & Research, 2021; 5: 7-17.

[30] Trott, O., Olson, A. J.  Auto Dock Vina: improving the speed and accuracy of docking    with a new scoring function, efficient optimization and multithreading, J. Comp. Chem., 2010, 31, 455-461.