Molecular Docking for Diverse Bioactivities

The molecular docking study was determined by the previously described procedures of Nazim et al., 2019 [30 (link)]. In this study, the selected 12 compounds were checked for interaction with particular target receptors/enzymes which were responsible for anxiolytic (potassium channel receptor, PDB: 4UUJ) [31 (link)], antidepressant (human serotonin receptor, PDB: 5I6X) [32 (link)], anti-nociceptive (cyclooxygenase-1 and 2; COX-1, PDB: 2OYE [33 (link)] and COX-2, PDB: 3HS5) [34 (link)], anti-inflammatory (Phosphodiesterase-4 inhibitor, PDB: 4WCU) [35 (link)], and thrombolytic (tissue plasminogen activator, PDB: 1A5H) [36 (link)] activities. The structures (3D) of receptors/enzymes were saved from the Protein Data Bank [37 (link)]. Molecular docking was carried out using Schrödinger Maestro (v11.1). The procedure of molecular docking study was briefly elucidated in Adnan et al., 2020 [23 (link)].

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Moni J.N., Adnan M., Tareq A.M., Kabir M.I., Reza A.S., Nasrin M.S., Chowdhury K.H., Sayem S.A., Rahman M.A., Alam A.K., Alam S.B., Sakib M.A., Oh K.K., Cho D.H, & Capasso R. (2021). Therapeutic Potentials of Syzygium fruticosum Fruit (Seed) Reflected into an Array of Pharmacological Assays and Prospective Receptors-Mediated Pathways. Life, 11(2), 155.

Publication 2021

Maestro (v11.1).

Anti inflammatory Antidepressant Anxiolytic Cox 1 Cox 2 Cyclooxygenase 1 Enzymes Human Phosphodiesterase 4 inhibitor Potassium channel Serotonin receptor Thrombolytic Tissue plasminogen activator

Corresponding Organization : University of Naples Federico II

Other organizations : South Dakota State University, University of Rajshahi

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Variable analysis

independent variables

The selected 12 compounds

dependent variables

Interaction with particular target receptors/enzymes
Anxiolytic activity (potassium channel receptor, PDB: 4UUJ)
Antidepressant activity (human serotonin receptor, PDB: 5I6X)
Anti-nociceptive activity (cyclooxygenase-1 and 2; COX-1, PDB: 2OYE and COX-2, PDB: 3HS5)
Anti-inflammatory activity (Phosphodiesterase-4 inhibitor, PDB: 4WCU)
Thrombolytic activity (tissue plasminogen activator, PDB: 1A5H)

control variables

The molecular docking study was determined by the previously described procedures of Nazim et al., 2019 [30 (link)]
The structures (3D) of receptors/enzymes were saved from the Protein Data Bank [37 (link)]
Molecular docking was carried out using Schrödinger Maestro (v11.1)
The procedure of molecular docking study was briefly elucidated in Adnan et al., 2020 [23 (link)]

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