Letters in Drug Design & Discovery - Volume 8, Issue 5, 2011

Ten new RGD (Arginine-Glycine-Aspartic acid) peptidomimetics have been synthesized and screened for their affinity to αvβ3 integrin receptor. Arginine and Aspartic acid mimetic subunits were connected through 1,2,3-triazole as central scaffold by click chemistry, affording the final products with good yields. Among them, compounds 3f-j exhibited high affinity to the receptor,with IC50 in the low nanomolar range, co Read More

17β-Hydroxysteroid dehydrogenase type 2 (17β-HSD2) catalyzes the oxidation of the potent estradiol (E2) to the less active estrogen estrone (E1). Inhibitors of this enzyme should maintain the local level of E2 in bone tissue when the E2 concentration in the circulation drops and therefore might be useful for the treatment of osteoporosis. In this work, novel non-steroidal spiro-δ-lactone compounds designed as 17β-HSD2 inhibitor Read More

A series of indoledione derivatives displaying potent activities against ELOVL6 were selected to establish three-dimensional quantitative structure-activity relationships (3D-QSAR) using CoMFA and CoMSIA methods. A training set of 30 active compounds was used to develop the models while a test set of 8 compounds was used for the external validation. The CoMFA analysis predicted a q2 value of 0.817 and an r2 value of 0.990 Read More

Molecular modeling (MM) study is performed for Pipecolic acid based derivatives (PSAs) of tumor necrosis factor-α converting enzyme (TACE) inhibitors because of their very high selectivity for TACE over MMP-1. MM study was carried out by Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular field Similarity Indices Analysis (CoMSIA) approaches. Computational docking simulations have also been per Read More

Andrographolide derivatives have been reported as potential α-glucosidase inhibitors. A more detailed investigation of active sites and key residues of α-glucosidase, which can interact with andrographolide derivatives, is useful for the discovery of more effective α-glucosidase inhibitors. To establish a virtual method predicting potential active sites and key residues, a 3D structure of α-glucosidase from baker's yeast was first Read More

A series of N4-aryl substituted isatin-3-thiosemicarbazones was prepared by the reaction of isatin with an appropriate thiosemicarbazide in ethanol containing a few drops of acetic acid. The newly synthesized compounds were characterized by means of their analytical (CHN) and spectral (IR, 1H-NMR, EIMS) data, and evaluated for their cytotoxicity and phytotoxicity potential. Eleven out of thirteen compounds tested proved to Read More

A series of novel 2-(benzo[d]thiazol-2-yl)-1-(3-methyl-5-substituted-phenyl-4,5-dihydropyrazol-1-yl)ethanone derivatives were synthesized and characterized by NMR, ESI-MS. Biological activity tests results show that compounds 4a, 4b, 4d and 4g displayed activity with MIC of 1.562 μg/mL against B. subtilis ATCC 6633, compound 4d displayed significant activity with MIC of 1.562 μg/mL against S. aureus ATCC 6538. Compou Read More

The compounds 8-butyl(2),8-hexyl-(3),8-octyl-(4),8-decyl(5),8-dodecyl(6) and 8-hexadecyl(7) palmatine derivatives were synthesized and confirmed by UV, IR, CHN, 1H NMR, 13C NMR and MS spectra data. The series of the synthesized compounds has been tested for their antimicrobial activity in vitro to evaluate structure-activity relationships. Substitution of the H with alkyl groups at C-8-H led to significant changes in the antimicr Read More

Traditionally, the process of drug development has revolved around a screening approach and trial-and-error method, as no body knew which compound or approach could serve as a drug or therapy. This discovery process was very time consuming and laborious and discovery of a new drug used to take around 8-14 years and costs about US $1.8 billion. In order to minimize the time and cost in this drug discovery proces Read More

The paper describes the synthesis and antileishmanial activity of N-substituted imines, obtained from the reactions of primary amines with three biologically important aldehydes/ketones, thiophene-2-carbaldehyde, 2- hydroxybenzaldehyde (salicylaldehyde) and indoline-2,3-dione. Of the fourteen compounds screened from three classes, five compounds showed significant antileishmanial activity. Among the three classes Read More