Letters in Drug Design & Discovery - Volume 13, Issue 5, 2016

Background: Hypertension is a complex and multifactorial disorder that is an important cause of morbidity and mortality in all around the world; and the rationalized structural modification of drugs represents an important strategy for to develop new antihypertensive drugs. Objective: To determine the vasorelaxant effect of 4H-pyranes and 2-pyridones derivatives designed from nifedipine and milrinone as pharmacophori Read More

Neurotoxic organophosphate compounds (OP) are toxic and acetylcholinesterase (AChE) inhibitors widely used as insecticides and pesticides in agriculture. This is a key enzyme in the search for new strategies for poisoning treatment by means of pesticides and insecticides. The standard OP intoxication treatment involves the administration of an anticholinergic to reduce spasms and convulsion as well as a cationic oxime cap Read More

Structure of acetylcholinesterase (AChE) reactivators influences their reactivation activity. Monoquaternary or bisquaternary reactivators are generally used for this purpose. In this work, there is discussed in vitro activity of trisquaternary AChE reactivator – Trisoxime (K388). Its reactivation activity is tested on the AChE inhibited by selected nerve agents – tabun, sarin, cyclosarin, soman, VX, Russian VX and diisop Read More

Our previous studies showed that L-tyrosine derivatives possessed potential inhibitory activities against matrix metalloproteinase-2 (MMP-2), a target greatly embodied in tumor invasion and metastasis process. The CoMFA/CoMSIA and molecular docking analyses were performed to study the structure-activity relationships of these molecules. A data set of 21 L-tyrosine derivatives was used as the training set to derive the 3 Read More

QSAR studies to predict acridinones’ ability to interstrand DNA crosslinks formation were performed. The study is based on experimental, as well as predicted retention data (log k) and was conducted by connected QSRR and QSAR strategy. For this purpose, chromatography analysis of acridinone derivatives was utilized. Moreover, computer modeling of the above-mentioned compounds was performed. Afterwards, stati Read More

The study of isatin, as well as its kind of derivatives, has become a hot topic for a long time. To explore the new compounds and bioactivities, in this work, a series of simple isatin Mannich and Schiff bases was synthesized through the condensation reaction. The structures of these synthesized compounds were characterized using NMR and MS. Furthermore, structure of one of these compounds (IMS-4) was studied by using sing Read More

The anti-hyperlipidemic effect of nicotinic acid and its ability to overexpress PPARγ combined with the recently elucidated role of carbonic anhydrase III (CAIII) in of PPARγ expression, suggested the possibility that nicotinic acid inhibits CAIII. To validate this hypothesis we docked nicotinic acid into the binding pocket of CAIII. Apparently, nicotinic acid shared at least four critical binding interactions with potent CAIII inhibitor. Read More

This study was planned to investigate possible antinociceptive activity of 1,5-diaryl-3-[4- (methylsulfonyl)phenyl]-4,5-dihydro-1H-pyrazole derivatives (2a-s), based on the analgesia-inducing potential of 4,5-dihydro-1H-pyrazole moiety carrying compounds. Tail-clip and hot-plate tests, measuring centrally organized responses to a noxious stimulus, were performed in order to examine antinociceptive potential of the test compoun Read More

Furazano[3,4-b]quinoxaline 1-oxides indicate significant chemical reactivity and release NO fragments in their electron impact mass spectra. A series of fused furazan N-oxide derivatives were synthesized and tested in vitro as potential NO releasing agents in the presence of L- cysteine used as a thiol cofactor. The synthesized compounds were determined using cysteine as cofactor and Griess reagent. The yield in nitrite for e Read More

Carbapenems are β- lactam antibiotics used to fight infections caused by organisms characterized by multidrug resistance. The use of β-lactams for over 60 years has led to a dramatic increase in resistance, which resulted in a decrease in the effectiveness of many antibiotics in this group. European Centre for Disease Prevention and Control successively informs about the emerging resistance to carbapenems. Aim of the pr Read More

Background: The rapid evolution of antibiotic resistance poses a serious threat to public health. The development of heterocyclic benzothiazole derivatives, as efficient and potential agents, has been the focus of antibacterial drug discovery. Objective: Present study attempts to evaluate the antibacterial activity and mechanism of action of novel 2-(4’- aminophenyl) benzothiazole derivatives. Methods: Antibacterial activity of Read More

Plant growth regulators with the suitable concentrations had obvious effects on the accumulation of indole alkaloids in Catharanthusroseus cells. Four salicylic acid saccharide carboxylate derivatives were designed and synthesized as plant elicitors. The structures were confirmed and the accumulation effect was also evaluated. The results showed that it exhibited obvious effects on the accumulation of indole alkaloids, cat Read More

Background: Vasoconstriction is a major pathological feature of cardiovascular diseases involving endothelium dependent and independent mechanisms. Oxadiazole moiety appeared to be effective in various pathologies. Objective: The aim of the study was to synthesize and evaluate the mechanism of vasorelaxation exhibited by synthesized oxadiazole derivatives. Method: The 2,5-disubstituted-1,3,4-oxadiazole deriva Read More

Background: Neisseria gonorrhoeae is a Gram-negative, obligate human specific pathogenic bacteria, predominantly causing a sexually transmitted infection known as gonorrhoea. The frequent emergence of new multiple drug resistant strain needs an extensive study of its genome for the development of new drug/vaccine target. Objective: Here, our aim is to predict the function of all hypothetical proteins (HPs) of Neisseri Read More

Coumarin and its derivatives belong to an important group of natural compounds with diverse biological properties. They are found in vegetables and plants and have been extensively investigated for various applications in pharmacology, medicine and cosmetics. The coumarins are lactones of hydroxycinnamic acids with photoprotective effect, the furanocoumarins (coumarins with furan ring) have photosensitizing properties Read More