THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD

ABSTRACT Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals...

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Autores principales:	Mollaamin,Fatemeh, Monajjemi,Majid
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2021
Materias:	geometry CoV inhibitor TMH drug delivery physico-chemical properties NMR hydrogen bonding water IR anti-coronavirus
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000205195
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spelling	oai:scielo:S0717-970720210002051952021-07-05THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHODMollaamin,FatemehMonajjemi,Majid geometry CoV inhibitor TMH drug delivery physico-chemical properties NMR hydrogen bonding water IR anti-coronavirus ABSTRACT Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many species. These viruses are important for anti-CoV drug delivery through a pivotal function in viral gene expression and replication through the proteolytic processing of replicase polyproteins. In this paper, it has been illustrated the linkage of 6 inhibitors of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide, “inh1”, NSC 158362, “inh2”,JMF 1586 ,”inh3”,(N-(2-aminoethyl)-1-1ziridine-ethanamine) , “inh4” ,[(Z)-1-thiophen-2-ylethylideneamino]thiourea, “inh5” and Vanillinbananin, “inh6”, to CoVs by forming the complexes of “inhibitor- CoV” in water phase through the H-bonding using some physico-chemical properties including heat of formation , Gibbs free energy , electronic energy , charge distribution of active parts in the hydrogen bonding ,NMR estimation of inhibitor jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the CoV, positive frequency and intensity of different normal modes of these structures.The theoretical calculations were done at various levels of theory in water simulated medium to gain the more accurate equilibrium geometrical results, and infrared spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of six inhibitors including jointed to TMH, inh[ 1 – 6 ]-TMH. A comparison of these structures with two configurations provides new insights for the design of substrate-based inhibitors targeting CoV. This indicates a feasible model for designing wide-spectrum inhibitors against CoV-associated diseases.The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (hydrogen-bonding) with potent inhibition against CoV (Tyr160-Met161-His162) because of water polar medium which has been abbreviated as TMH in this paper.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.66 n.2 20212021-04-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000205195en10.4067/S0717-97072021000205195
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	geometry CoV inhibitor TMH drug delivery physico-chemical properties NMR hydrogen bonding water IR anti-coronavirus
spellingShingle	geometry CoV inhibitor TMH drug delivery physico-chemical properties NMR hydrogen bonding water IR anti-coronavirus Mollaamin,Fatemeh Monajjemi,Majid THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
description	ABSTRACT Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many species. These viruses are important for anti-CoV drug delivery through a pivotal function in viral gene expression and replication through the proteolytic processing of replicase polyproteins. In this paper, it has been illustrated the linkage of 6 inhibitors of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide, “inh1”, NSC 158362, “inh2”,JMF 1586 ,”inh3”,(N-(2-aminoethyl)-1-1ziridine-ethanamine) , “inh4” ,[(Z)-1-thiophen-2-ylethylideneamino]thiourea, “inh5” and Vanillinbananin, “inh6”, to CoVs by forming the complexes of “inhibitor- CoV” in water phase through the H-bonding using some physico-chemical properties including heat of formation , Gibbs free energy , electronic energy , charge distribution of active parts in the hydrogen bonding ,NMR estimation of inhibitor jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the CoV, positive frequency and intensity of different normal modes of these structures.The theoretical calculations were done at various levels of theory in water simulated medium to gain the more accurate equilibrium geometrical results, and infrared spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of six inhibitors including jointed to TMH, inh[ 1 – 6 ]-TMH. A comparison of these structures with two configurations provides new insights for the design of substrate-based inhibitors targeting CoV. This indicates a feasible model for designing wide-spectrum inhibitors against CoV-associated diseases.The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (hydrogen-bonding) with potent inhibition against CoV (Tyr160-Met161-His162) because of water polar medium which has been abbreviated as TMH in this paper.
author	Mollaamin,Fatemeh Monajjemi,Majid
author_facet	Mollaamin,Fatemeh Monajjemi,Majid
author_sort	Mollaamin,Fatemeh
title	THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
title_short	THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
title_full	THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
title_fullStr	THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
title_full_unstemmed	THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD
title_sort	thermodynamic research on the inhibitors of coronavirus through drug delivery method
publisher	Sociedad Chilena de Química
publishDate	2021
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000205195
work_keys_str_mv	AT mollaaminfatemeh thermodynamicresearchontheinhibitorsofcoronavirusthroughdrugdeliverymethod AT monajjemimajid thermodynamicresearchontheinhibitorsofcoronavirusthroughdrugdeliverymethod
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THERMODYNAMIC RESEARCH ON THE INHIBITORS OF CORONAVIRUS THROUGH DRUG DELIVERY METHOD

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