RETRACTED: In-silico modelling studies of 5-benzyl-4-thiazolinone derivatives as influenza neuraminidase inhibitors via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

Abdullahi, Mustapha; Uzairu, Adamu; Shallangwa, Gideon Adamu; Mamza, Paul Andrew; Ibrahim, Muhammad

doi:10.1016/j.heliyon.2022.e10101

Cited by 6 publications

(1 citation statement)

References 56 publications

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“…The early use of computational methods in combination with in vivo and in vitro predictions in the drug discovery process helps to reduce time, costs and number of animal experiments. For this reason, in the last decade, in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) studies have played a key role in drug discovery as these properties account for the failure of about 60% of all drugs in the clinical phases [ 1 , 2 , 3 , 4 , 5 , 6 , 7 ].…”

Section: Introductionmentioning

confidence: 99%

Lipophilicity and ADMET Analysis of Quinoline-1,4-quinone Hybrids

et al. 2022

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Lipophilicity is one of the basic properties of a potential drug determining its solubility in non-polar solvents and, consequently, its ability to passively penetrate the cell membrane, as well as the occurrence of various pharmacokinetic processes, including adsorption, distribution, metabolism, excretion, and toxicity (ADMET). Heterocyclic compounds containing a nitrogen atom play a significant role in the search for new drugs. In this study, lipophilicity as well as other physicochemical, pharmacokinetic and toxicity properties affecting the bioavailability of the quinolone-1,4-quinone hybrids are presented. Lipophilicity was determined experimentally as well as theoretically using various computer programs. The tested compounds showed low values of experimental lipophilicity and its relationship with the type of 1,4-quinone moiety. Introduction of the nitrogen atom reduced the lipophilicity depending on the position at the 5,8-quinolinedione moiety. The bioavailability of the tested compounds was determined in silico using the ADMET parameters. The obtained parameters showed that most of the hybrids can be used orally and do not exhibit neurotoxic effects. Similarity analysis was used to examine the relationship between the ADMET parameters and experimental lipophilicity. The ability of hybrids to interact with biological targets was characterized by global reactivity descriptors. The molecular docking study showed that the hybrids can inhibit the BCL-2 protein.

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