Triazole based novel molecules as potential therapeutic agents: Synthesis, characterization, biological evaluation, in-silico ADME profiling and molecular docking studies

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

“…In patients with type II diabetes, however, α‐amylase must be inhibited or delayed in order to prevent hyperglycemia 35 . The molecular docking study of the compounds with alpha‐amylase (PDB ID: 2VQ4) was conducted in an effort to determine the compounds' suitability with respect to the chosen protein target and antidiabetic potential 93 …”

“…35 The molecular docking study of the compounds with alphaamylase (PDB ID: 2VQ4) was conducted in an effort to determine the compounds' suitability with respect to the chosen protein target and antidiabetic potential. 93 The docking properties, including the free energy of binding and inhibition constant (K i ), along with the extent of hydrogen bonding interactions, are summarized in Table 7. The results showed that both standard drug acarbose and title compounds were able to bind to the active site of α-amylase, the calculated binding energy was found to be À9.1 and À4.9, À10.1 kcal/mol, respectively, for acarbose and title compounds.…”

Synthesis and Anticancer Activity of Novel Derivatives of α,β‐Unsaturated Ketones Based on Oleanolic Acid: in Vitro and in Silico Studies against Prostate Cancer Cells

“…There are certain rules, such as Lipinski's 5 Rule (RO5) and Jorgensen's 3 Rule (RO3), that have been defined as the criteria for selecting a molecule as a potential drug candidate [31] . According to Lipinski's 5 rule, an orally active drug should not violate more than one of the following criteria: no more than 5 H‐bond donors, no more than 10 H‐bond acceptors, a molecule with a molecular weight less than 500 Da, and an octanol‐water partition coefficient less than 5 [32] .…”

“…There are certain rules, such as Lipinski's 5 Rule (RO5) and Jorgensen's 3 Rule (RO3), that have been defined as the criteria for selecting a molecule as a potential drug candidate. [31] According to Lipinski's 5 rule, an orally active drug should not violate more than one of the following criteria: no more than 5 H-bond donors, no more than 10 H-bond acceptors, a molecule with a molecular weight less than 500 Da, and an octanol-water partition coefficient less than 5. [32] Similarly, the number of violations of Jorgensen's 3 Rule was taken into consideration, and the three rules are as follows: aqueous solubility more thanÀ 5.7, caco-2 cell permeability more than22, and primary metabolitesless than7.…”

Design, synthesis and mechanistic anticancer activity of new acetylated 5-aminosalicylate-thiazolinone hybrid derivatives

“…Indeed, the 1,2,3-Triazole-containing hybrids have been widely demonstrated to have antioxidant and anticancer activities. 2 , 3 , 4 …”