Quantitative structural activity relationship study of bis-tetraazacyclic compounds. A novel series of HIV-1 and HIV-2 inhibitors

A series of adamantine substituted imidazo[1,2-a]pyridine derivatives were developed through a one-pot multi-component Groebke–Blackburn–Bienaymé reaction, among them several compounds were identified to be the potent inhibitors against HIV-1 cells.

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Use of Graph Based Descriptors for Determination of Structural Features Causing Modulation of Fructose-1,6-Bisphosphatase

Drug Research ◽

10.1055/a-1138-8725 ◽

2020 ◽

Vol 70 (05) ◽

pp. 226-232 ◽

Cited By ~ 3

Author(s):

Ashwani Kumar ◽

Kiran Bagri ◽

Parvin Kumar ◽

Keyword(s):

Research Work ◽

Activity Relationship ◽

Training Set ◽

Molecular Docking Study ◽

Statistical Parameters ◽

Monte Carlo Optimization ◽

Fructose 1,6 Bisphosphatase ◽

Structural Activity Relationship ◽

Quantitative Structural Activity Relationship

AbstractFructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level in type 2 diabetes by controlling the process gluconeogenesis. In this research work optimal descriptor (graph) based quantitative structural activity relationship studies of a set of 203 fructose-1,6-bisphosphatase has been performed with the help of Monte Carlo optimization. Distribution of compounds into different sets such as training set, invisible training set, calibration set and validation sets resulted in formation of splits. Statistical parameters obtained from quantitative structural activity relationship modeling were good for various designed splits. The statistical parameters such as R2 and Q2 for calibration and validation sets of best split developed were found to be 0.8338, 0.7908 & 0.7920 and 0.7036 respectively. Based on the results obtained for correlation weights, different structural attributes were described as promoters and demoters of the endpoint. Further these structural attributes were used in designing of new fructose-1,6-bisphosphatase inhibitors and molecular docking study was accomplished for the determination of interactions of designed molecules with the enzyme.

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An efficient synthesis of 4 H -pyrano quinolinone derivatives catalysed by a versatile organocatalyst tetra- n -butylammonium fluoride and their pharmacological screening

Royal Society Open Science ◽

10.1098/rsos.170764 ◽

2017 ◽

Vol 4 (11) ◽

pp. 170764 ◽

Cited By ~ 4

Author(s):

Pratibha Prasad ◽

Pratik G. Shobhashana ◽

Manish P. Patel

Keyword(s):

Aqueous Ethanol ◽

Activity Relationship ◽

Efficient Synthesis ◽

One Pot ◽

Experimental Procedure ◽

Cyclocondensation Reaction ◽

Structural Activity Relationship ◽

Relationship Study ◽

Bacteria And Fungi ◽

Pharmacological Screening

A new series of indole-based pyranoquinoline derivatives P 1–24 has been synthesized by a one-pot cyclocondensation reaction of 2-(4-substituted)phenyl- N -allyl-indole-3-carbaldehydes 1a–d ; active methylenes 2a–c ; and 4-hydroxy-1-substituted quinolin-2(1 H )-one 3a–b catalysed by an organocatalyst tetra- n -butylammonium fluoride (TBAF) in aqueous ethanol. The easy experimental procedure of the reaction leads to excellent yields of pyranoquinoline derivatives. All the compounds were screened against a representative panel of bacteria and fungi. Some of the compounds are found to be equipotent or more potent than standard drugs as evident from the structural activity relationship study.

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