Letters in Drug Design & Discovery - Volume 14, Issue 11, 2017

Background: Cancer is becoming an increasingly important risk factor in the global burden of diseases. Cancer chemotherapy has been one of the major medical advances in the last few decades. However, the drugs used for this therapy have a narrow therapeutic index, and often the responses produced are only just palliative as well as unpredictable. In contrast, targeted therapy that has been introduced in recent ye Read More

Background: Peroxisome proliferator-activated receptor (PPAR) δ is a type of PPARs belonging to the steroid or nuclear hormone receptor super family. Activation of PPARδ leads to metabolism of fat instead of glucose by body for energy requirements. PPARδ represent an emerging pharmacological target for the treatment of metabolic syndrome (MS). Many selective and potent PPARδ agonists had been synthesized Read More

Background: Heterocyclic system is a common structure feature of widely used drugs such as anticancer, anticonvulsant, antieplipeptic, and antiparastic agents. Methods: Structure-based drug design and Glide docking studies were employed to rationalize the toxicity of a new series of thiosemicarbazone-based indole derivatives against human colon carcinoma (HCT116) cell line. Results: Glide docking studies showed th Read More

Background: Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyses the aromatization of a drostenedione to estrone, a naturally occurring estrogen, it is a promising drug target for therapeutic management. Objective: The objective of the present study is to evaluate the binding interaction of flavonoid compounds with cytochro Read More

Background: Oxametacin is a non-steroidal anti-inflammatory drug with pharmacophores of classic histone deacetylase inhibitors. To evaluate the histone deacetylase enzymatic inhibition and antitumor potential of Oxametacin, molecular docking, molecular dynamic simulation and in vitro activity assay processes were performed in the present study. Methods: In the docking study, multiple π - π stacking and H-bond interact Read More

Background: β-cyclodextrin, is a cyclic oligosaccharides bearing seven units of 1, 4-linked glucose units, having distinctive chemical structure i.e. its inner cavity is hydrophobic which facilitates the formation of host-guest complexes with the hydrophobic molecules. Methods: In the present study, we investigated the binding affinities and interactions of different oral anti-diabetic drugs within the cavity of β-cyclodextrin using in silico Read More

Background: Acquired immunodeficiency syndrome is a disease derive from infection of human immunodeficiency virus, and integrase is an important target for antiviral drugs. Nsubstituted quinolinonyl diketo acid derivatives as integrase strand transfer inhibitors were investigated in this work to discuss the relationships between chemical structures and their bioactivities. Methods: Three-dimensional quantitative structure- Read More

Introduction: The plants derived component harmine has various pharmacological activities such as antimicrobial, antifungal, antitumor. The antiviral effect of harmine on herpes simplex virus types 1 and 2 (HSV-1 and -2) has been well investigated, while whether it affects BoHV-1 infection is unknown. Objectives: The aim of the study is to investigate whether harmine affects BoHV-1 infection and the virus induced i Read More

Background: In this study, 2-(substituted-sulfanyl)-N,N-dicyclohexylacetamide derivatives (2a-2g) and 2-(dicyclohexylamino)-2-oxoethyl-1-substituted carbodithioate derivatives (2h-2m) were synthesized and screened for their antimicrobial activity. Methods: Newly synthesized compounds were screened against two gram negative bacteria (S. typhimurium and E.coli), three gram positive bacteria (S. aureus, B. c Read More

Background: A series of novel substituted 3-(thiophen-2-yl)pyrazoles was synthesized efficiently and in high yields using simple and convenient procedures starting from 1-phenyl-3- (thiophen-2-yl)-1H-pyrazole-4-carbaldehyde. Methods: The structures of the newly synthesized products were established and their antimicrobial activities were investigated against some bacteria and fungi. Results and Conclusion: The products sh Read More

Background: Glyoxalase-I (Glo-I) enzyme is an attractive new target for developing new cancer therapeutics. This enzyme is a dimeric mononuclear zinc coordinating metalloenzyme, and the core zinc ion was utilized in designing potentially active inhibitors possessing a selective zinc binding feature. Objective: A panel of thiazole based carboxylic acid derivatives were designed, synthesized, and evaluated for their in vitro inhib Read More

Background: Dihyrdotestosterone (DHT), the most potent circulating androgen hormone, is produced by stereoselective reduction of testosterone (T) under catalysis of NADPH dependent enzyme steroid 5α-reductase (5AR). The DHT production is related to many pathological conditions and endocrine diseases such as Benign Prostatic Hyperplasia (BPH). Many years ago, the use of 5AR inhibitors for the possible control or sup Read More