Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

2020 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Human Body ◽  
Water Soluble ◽  
Multi Stage ◽  
Drug Potency ◽  
Osmium Carbonyl ◽  
In Silico Characterization ◽  
Derivatives Of ◽  
Osmium Carbonyl Clusters ◽  
Hiv 1

Recent advances of computational methodology to predict the important properties of a drug, like IC50, LogP, CC50, etc., assist in model and in-silico characterization of these compounds as a drug for variant deadly diseases. With the help of these methodologies, the drug potency of thio-propionate derivatives of iron, ruthenium and osmium carbonyl clusters which are less toxic, water soluble and easy metabolic, are tested as HIV drug along with their metabolic probability study. It is observed that IC50 of Ru5(CO)14(m -H)(m -S(CH2)2COO-)Na+ is only 220 picomole as HIV-1 capsid A inhibitor. Its inhibition activities in other enzymatic processes involved in the HIV life cycle in the human body are also studied and compared with the most used market available drugs. It is observed that this modeled compound shows excellent inhibition activities at different stages of HIV life-span inside the human body and could be considered as a multi-stage, mutation resistant HIV drug.<br>

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

2020 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Human Body ◽  
Water Soluble ◽  
Multi Stage ◽  
Drug Potency ◽  
Osmium Carbonyl ◽  
In Silico Characterization ◽  
Derivatives Of ◽  
Osmium Carbonyl Clusters ◽  
Hiv 1

Recent advances of computational methodology to predict the important properties of a drug, like IC50, LogP, CC50, etc., assist in model and in-silico characterization of these compounds as a drug for variant deadly diseases. With the help of these methodologies, the drug potency of thio-propionate derivatives of iron, ruthenium and osmium carbonyl clusters which are less toxic, water soluble and easy metabolic, are tested as HIV drug along with their metabolic probability study. It is observed that IC50 of Ru5(CO)14(m -H)(m -S(CH2)2COO-)Na+ is only 220 picomole as HIV-1 capsid A inhibitor. Its inhibition activities in other enzymatic processes involved in the HIV life cycle in the human body are also studied and compared with the most used market available drugs. It is observed that this modeled compound shows excellent inhibition activities at different stages of HIV life-span inside the human body and could be considered as a multi-stage, mutation resistant HIV drug.<br>

Characterization of silica-supported osmium carbonyl clusters by magic-angle-spinning carbon-13 NMR spectroscopy

1991 ◽  
Vol 30 (25) ◽  
pp. 4732-4739 ◽  
Author(s):  
Thomas H. Walter ◽  
Greg R. Frauenhoff ◽  
John R. Shapley ◽  
Eric. Oldfield
Keyword(s):  
Nmr Spectroscopy ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Carbonyl Clusters ◽  
Angle Spinning ◽  
Osmium Carbonyl ◽  
Osmium Carbonyl Clusters

Osmium carbonyl clusters: XPS characterization of some catalyst precursors

1985 ◽  
Vol 131 (3-4) ◽  
pp. 363-369 ◽  
Author(s):  
R. Zanoni ◽  
V. Carinci ◽  
Raja H. Abu-Samn ◽  
R. Psaro ◽  
C. Dossi
Keyword(s):  
Carbonyl Clusters ◽  
Xps Characterization ◽  
Osmium Carbonyl ◽  
Osmium Carbonyl Clusters

Synthesis, and Some Properties of, Amphiphilic Dinucleoside Phosphate Derivatives of 3′-azido-2′,3′-dideoxythymidine (AZT)

1994 ◽  
Vol 5 (6) ◽  
pp. 387-394 ◽  
Author(s):  
H. Schott ◽  
M. P. Häussler ◽  
P. Gowland ◽  
D. H. Horber ◽  
R. A. Schwendener
Keyword(s):  
Lipid Membranes ◽  
Human Erythrocytes ◽  
Water Soluble ◽  
Lytic Activity ◽  
New Class ◽  
Liposomal Formulations ◽  
Derivatives Of ◽  
Anti Hiv ◽  
Hiv 1

N4-hexadecyl-5′-0-(4-monomethoxytrityl)-2′-deoxycytidine-3′-hydrogenphosphate was reacted with 3′-azido-2′,3′-dideoxythymidine (AZT) according to the hydrogenphosphate method to yield N4-hexadecyl-2′-deoxycytidylyl-(3′-5)-3′-azido-2′,3′-dideoxythymidine. N4-palmitoyl-5′-O-(4-monomethoxytrityl)-2′-deoxycytidine-3′-(2-chlorophenyl)-phosphate was condensed to AZT using the triester method to give N4-palmitoyl-2′-deoxycytidylyl-(3′-5′)-3,-azido-2′,3′-dideoxythymidine. Both dinucleosidephosphates have amphiphilic properties and represent a new class of AZT derivatives in which the polar AZT-5′-monophosphate is masked with lipophilic deoxycytidine residues of variable stability. The AZT derivatives are water soluble, by forming micelles, and as a result of their amphiphilic nature, they can be incorporated into the lipid membranes of liposomes. In contrast to the micellar drug preparations, the liposomal formulations were shown to exert no lytic activity on human erythrocytes. Both AZT derivatives have anti HIV-1 activity in vitro.

scholarly journals The design and synthesis of a pyrrole-carbaldehyde hit family as HIV-1 integrase inhibitors

2011 ◽  
Vol 30 (1) ◽  
Author(s):  
Telisha Traut ◽  
Raymond Hewer ◽  
Judy Coates ◽  
D. Bradley G. Williams
Keyword(s):  
Water Soluble ◽  
Integrase Inhibitors ◽  
Compound Library ◽  
One Pot ◽  
Design And Synthesis ◽  
Chemical Structures ◽  
In Silico Predictions ◽  
Further Development ◽  
Derivatives Of ◽  
Hiv 1

Screening of an HIV-1 IN model against database-derived chemical structures identified pyrrole-carbaldehydes as targets for further development. Chemical synthesis using a facile one-pot reaction resulted in the generation of a compound library. Preliminary toxicity and efficacy assays of the water-soluble HCl-salt derivatives of each compound support the in silico predictions.

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