000			a
999			_c19231 _d19231
003			OSt
005			20230426141410.0
008			230426b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_920564 _aPal, Maynak
245			_aSAR-based approach to explore in silico ferrocene analogues as the potential inhibitors of major viral proteins of SARS-CoV-2 virus and human Ca2+-channel blocker
250			_aVol.61(4), Apr
260			_aNew Delhi _bCSIR _c2022
300			_a370-384p.
520			_aAmid the pandemic COVID-19, there is a desperate and urgent need for a therapeutic solution for COVID-19. Our present studies have adapted the SAR-based approach to explore in silico several selected ferrocene-based complexes as the potential inhibitors of the major viral proteins (Spike, RdRp, Mpro, N protein) of the SARS-CoV-2 virus. The SAR-based molecular docking studies have revealed that compound 1 is the strongest inhibitor of the major viral proteins with a binding energy of >9.0 kcal/mol. Compound 1 is also able to inhibit the human Ca2+ channel and thereby potentially able to prevent the strong inflammatory signalling cascades causing severe respiratory distress to the COVID-19 patients. Overall, our computational studies explored ferrocene-based compounds as the emerging multi-targeting therapeutic solution for COVID-19 by inhibiting viral replication as well as modulating the inflammatory signalling cascades.
650		0	_95009 _aGENERAL CHEMISTRY
700			_920565 _aDulal, Musib
773	0		_dNew Delhi NISCAIR-CSIR 2005 _x0019-5103 _tIndian journal of chemistry (Section B)
856			_uhttp://op.niscpr.res.in/index.php/IJC/article/view/62555 _yClick here
942			_2ddc _cAR