In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase. 3D-pharmacophore models of ACh...

Combinatorial chemistry and high-throughput screening have increased the possibility of finding new lead compounds at much shorter time periods than conventional medicinal chemistry. However, too much promising drug candidates often fail because of unsatisfactory ADME properties. In silico ADME studies are expected to reduce the risk of late-stage attrition of drug development and to optimize s...

Abstract: Background: Diabetes mellitus, a lifestyle related global health crisis has rapidly engulfed the entire world. In past, various thiazolidinedione derivatives have been successfully developed for management of diabetes. Materials and Methods: Herein, we report synthesis, characterization (1H-NMR, 13C-NMR mass spectroscopy methods) novel aryl sulfonyloxy-5-arylidene thiazolidine-2,4-dio...

Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...

Objective: To explore the possibility of obtaining effective and harmless antibacterial drugs by conventional synthesis new piperidine analogs. Methods: The target compound was carried out cyclization reaction involving aromatic aldehydes amine further evaluated for their antimicrobiological assay using agar disc diffusion method. Computational investigation such as density functional theory (D...

Herein, an efficient and convenient method for the synthesis of 4-(substitutedphenyl)-1,2-dihydro-2-oxo-6-(2-oxo-2H-benzo[g]chromen-3-yl)pyridine-3-carbonitrile derivatives have been reported using ammonium acetate as catalyst. The structures synthesized compounds were confirmed FT-IR, 1H, 13C-NMR LC-MS spectroscopic techniques. evaluated antibacterial activity against bacterial strains by agar...

We reported herein the synthesis, antifungal activity, docking and in silico ADME prediction studies of four novel series of sulfones 6a-f, 8a-c, 10a-f and 12a-c. All the newly synthesized sulfones were tested against four strains of Candida (including fluconazole-resistant Candida), two strains of Aspergillus, two dermatophytic fungi (Trichophytons mentagrophyte and Microsporum canis) and Sync...

Some new diazo incorporated coumarin compounds were designed and synthesized to evaluate their anti-HIV activity. Overall, compounds were active against HIV at 100 μM. Additionally, no cytotoxic effect was observed at this concentration. The compound with 4-chlorobenzyl group indicated the best anti-HIV activity (52%). Docking studies using the later crystallographic data available for PFV inte...

In silico drug design using virtual screening, absorption, distribution, metabolism and excretion (ADME)/Tox data analysis, automated docking and molecular dynamics simulations for the determination of lead compounds for further in vitro analysis is a cost effective strategy. The present study used this strategy to discover novel lead compounds from an in-house database of Traditional Chinese M...

ABSTRACT Cancer is a significant worldwide public health issue.The adverse effects of anticancer chemotherapies still compromise the quality life patients .To identify new potential targeted agents, series pyrazoline derivatives were synthesized and evaluated for on A549 (human lung adenocarcenoma cell line). The by incorporating pharmacophore into nabumetone moiety as starting molecule chalcon...