This work explores the potential of the MARCH-INSIDE methodology to seek a QSAR for MAO-A inhibitors from a heterogeneous series of compounds. A Markov model was used to quickly calculate the molecular electron delocalization, polarizability, refractivity, and n-octanol/water partition coefficients for a series of 1406 active/nonactive compounds. LDA was subsequently used to fit a classification function. The model showed 92.8% and 91.8% global accuracy and predictability in training and validation studies. This QSAR model was validated through a virtual screening of a series of coumarin derivatives. The 15 selected compounds were prepared and evaluated as in vitro MAO-A inhibitors. The theoretical prediction was compared with the experimental results and the model correctly predicted 13 compounds with only two mistakes on compounds with activities very close to the cutoff point established for the model. Consequently, this method represents a useful tool for the "in silico" screening of MAO-A inhibitors.

A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins.

The total synthesis of wedelolactone, a naturally occurring direct inhibitor of IKK complex that can suppress LPS-induced caspase-11 expression, using a convergent synthetic approach, is described The key steps involved in this synthesis include the palladium-catalyzed Sonogashira reaction and the palladium-catalyzed carbonylative annulation reaction This approach allows access to diversified analogues of wedelolactone

Total synthesis of wedelolactone.

Phytochemical study of the aerial parts of Ficus palmata utilizing liquid–liquid fractionation and different chromatographic techniques resulted in the isolation of a new isomer of psoralenoside namely, trans-psoralenoside (5) in addition to, one triterpene: germanicol acetate (1), two furanocoumarins: psoralene (2), bergapten (3), one aromatic acid vanillic acid (4) and the flavone glycoside rutin (6). Structures of the isolated compounds were established through physical, 1D- and 2D-NMR and MS data. The total extract and fractions of the plant were examined in vivo for its possible effects as hepatoprotective, nephroprotective, antiulcer and anticoagulant activities in comparison with standard drugs. Hepatoprotective activity was assessed via serum biochemical parameters including aspartate aminotransferase (AST), alanine aminotransferase (ALT), gamma glutamyl transpeptidase (GGT), alkaline phosphatase (ALP) and total bilirubin. Tissue parameters such as non-protein sulfhydryl groups (NP-SH), malonaldehyde (MDA) and total protein (TP) were also measured. In addition to tissue parameters, nephroprotective effect was evaluated by measuring the serum levels of sodium, potassium, creatinine and urea. Histopathological study for both liver and kidney cells was also conducted. Antiulcer activity was explored by observing stomach lesions after treatment with ethanol. Whole blood clotting time (CT) was taken as a measure for the anticoagulant activity of the extract. Antioxidant activity of the total extract and fractions of the plant was measured using 2,2-diphenyl-1-picrylhydrazyl (DPPH) method and ascorbic acid as standard.

/pdf/phytochemical-and-pharmacological-study-of-ficus-palmata-19grdsmjxr.pdf

Phytochemical and pharmacological study of Ficus palmata growing in Saudi Arabia.

A new benzoangelicin with strong photobiological activity.

A total synthesis of coumestrol (1) and aureol (2) is described. The Perkin condensation of 2-bromo-4-hydroxylphenylacetic acid (6) and o-hydroxybenzaldehydes (7) gave the corresponding 2′-bromo-3-arylcoumarins (9). A copper-catalyzed consecutive hydroxylation and aerobic oxidative coupling of 9 under microwave conditions facilitated the total synthesis of 1 and 2, respectively, with spectroscopic data highly similar to those of natural products.

Synthesis of Coumestrol and Aureol

Synthesis of linear and angular benzofurocoumarins

NMR study of some coumarins and furocoumarins methylated

Formation of the furan ring of 5-methoxyfurocoumarins by cyclization of the corresponding keto-ether gave angular and linear isomers in ratios varying between 3:1 and 3:2 in favour of the angular isomer. Starting 7-hydroxy-5-methoxy-4-methylcoumarin (5) and its 5-hydroxy-7-methoxy isomer (6) were obtained in approximately 1:1 ratio by Pechman reaction of 5-methoxyresorcinol (4) and ethyl acetoacetate. All products were isolated by flash chromatography and characterized by NOE spectroscopy.

Linear and angular analogues of 5-methoxyfurocoumarin

5-Methoxy-4-methyl-2H-benzofuro[3,2-g]benzo-1-pyran-2-one was synthesized and its crystal structure was determined and compared with the optimal conformation arrived at by MM and AM1 theoretical calculations. The latter indicated that the tetracyclic skeleton is planar with total length (C2–C8) 9.23 a, and that the line joining the conters of the terminal-benzene and furan rings makes an angle of 30.5‡ with that joining the centers of the three rings of psoralen. The electronic properties of the reactive double bond in the pyran ring of1 are similar to those of simpler psoralens.

Synthesis and structure of 5-methoxy-4-methylbenzopsoralen

Synthesis of Linear and Angular Benzofurocoumarins

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