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Selectivity profile comparison for certain γ-butyrolactone and oxazolidinone-based ligands on a sigma 2 receptor over sigma 1: a molecular docking approach
Bhandare, Richie R. Sigalapalli, Dilep Kumar Shaik, Afzal B. Blass, Benjamin E.
Bhandare, Richie R.
Sigalapalli, Dilep Kumar
Shaik, Afzal B.
Blass, Benjamin E.
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Journal article
Date
2022-07-11
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Pharmaceutical Sciences
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http://dx.doi.org/10.1039/d2ra03497b
Abstract
Sigma receptors (σ1 R and σ2 R) are pharmacologically characterized membrane-bound receptors that bind a wide range of chemical compounds. Alzheimer's disease, traumatic brain injury, schizophrenia, and neuropathic pain have all been associated with abnormal σ2 activity. The σ2 receptor has recently been identified as a potential therapeutic target for inhibiting the formation of amyloid plaques. Numerous laboratories are now investigating the potential of σ2 ligands. Small molecule discovery is the focus of current research, with the goal of using target-based action to treat a variety of illnesses and ailments. Functionalized γ-butyrolactone and oxazolidinone-based ligands, in particular, are pharmacologically important scaffolds in drug discovery research and have been thoroughly examined for σ2 receptor efficacy. The purpose of this study was to evaluate the pharmacophoric features of different σ2 receptor ligands using in silico techniques. This study used a library of 58 compounds having a γ-butyrolactone and oxazolidinone core. To investigate the binding characteristics of the ligands with the σ2 receptor, a 3D homology model was developed. To understand the binding pattern of the γ-butyrolactone and oxazolidinone based ligands, molecular docking studies were performed on both σ1 and σ2 receptors. Furthermore, MM/GBSA binding energy calculations were used to confirm the binding of ligands on the σ2 over σ1 receptor. These in silico findings will aid in the discovery of selective σ2 ligands with good pharmacophoric properties and potency in the future.
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Royal Society of Chemistry (RSC)
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RSC Advances, Vol. 12, Iss. 31
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