Design, synthesis, and biological activity of novel dithiocarbamate‐methylsulfonyl hybrids as carbonic anhydrase inhibitors

Abstract

Carbonic anhydrase (CA) enzymes are involved in many physiological events. These enzymes, which contain Zn 2+ in their structure, can be easily inhibited by dithiocarbamate compounds. In addition, CA enzyme inhibitory activities are known in groups such as sulfonamide and methylsulfonyl. For this purpose, in this study, a series of 23 new dithiocarbamate-methylsulfonyl derivatives were synthesized and their CA enzyme inhibitory activities were investigated. The inhibition potentials of the obtained compounds against the human CA I and CA II enzymes were investigated by the in vitro enzyme isolation method. It is seen that the compounds show activity at the nanomolar level. Molecular docking studies of the compounds were carried out by in silico methods. The poses of compounds 2a, 2e, 2o, and 2t are presented.

Methyl benzoate derivatives: in vitro Paraoxonase 1 inhibition and in silico studies

“…6). Additionally, the drug probability of methyl benzoates (1-17) was assessed using the QikProp module [25][26][27] of derivatives exhibited drug-like qualities, showing that the compounds follow Lipinski [28] and Jorgensen's [29] criteria (Table 2).…”

“…Moreover, Compounds 5 and 10 exhibited separate interactions with Leu240 and Leu267 residues in addition to the similar hydrophobic interactions with Compound 2 (Figures 5 and 6). Additionally, the drug probability of methyl benzoates ( 1–17 ) was assessed using the QikProp module [ 25–27 ] of the Schrödinger Suite 2021‐4 for Mac (Schrödinger, LLC) to calculate better descriptor scores and fundamental pharmacokinetic parameters. Based on physicochemical features, all derivatives exhibited drug‐like qualities, showing that the compounds follow Lipinski [ 28 ] and Jorgensen's [ 29 ] criteria (Table 2).…”

Screening of in vitro and in silico effect of Fluorophenylthiourea compounds on glucose 6‐phosphate dehydrogenase and 6‐phosphogluconate dehydrogenase enzymes

“…[63][64][65] The extra precision (XP) approach was used to perform molecular docking calculations. [66][67][68] The MM-GBSA binding energies [69][70][71][72] were computed using the VSGB energy model and the OPLS4 force field [72][73][74] to predict relative binding affinities for these fluorophenylthioureas.…”

Isolation of Some Phenolic Compounds from Plantago subulata L. and Determination of Their Antidiabetic, Anticholinesterase, Antiepileptic and Antioxidant Activity

“…[7][8][9] CAs have a crucial role in the acid-base balance by maintaining a crucial buffering system for the body tissues and fluids. [10][11][12] Lungs and kidneys are the significant organs CO 2 was produced from H 2 CO 3 in the lungs, removed via breathing. At the same time, an outstanding balance between H + and HCO 3 À in the body fluids is achieved by reabsorption of HCO 3 À and eliminating excess H + from the kidneys.…”