Quantum chemical and molecular docking studies of Boron-doped and reduced Graphene Oxide supported nanocomposite

Authors

• Sabeeha Jabeen ^{1, 2}
• Shristi Modanwal ³
• Nidhi Mishra ³
• Vasi Uddin Siddiqui ⁴
• Shashi Bala ²
• Tahmeena Khan * ¹

1. Department of Chemistry, Integral University, Lucknow, 226020, Uttar Pradesh, India.
2. Department of Chemistry, University of Lucknow, Lucknow-226007, Uttar Pradesh, India.
3. Department of Applied Sciences, Indian Institute of Information Technology, Allahabad-2110155, Uttar Pradesh, India.
4. Department of Mechanical and Manufacturing Engineering, Universiti Putra Malaysia, UPM Serdang, Selangor-43400, Darul Ehsan, Malaysia.

Abstract

Nanocomposites have attracted great attention due to their outstanding properties compared to bulk materials for many applications in various fields. However, their computational studies for property exploration are still at a stage of infancy. So far very few studies have been attempted to study the quantum chemical parameters of nanocomposites. This article, reports the density functional theory (DFT) calculations and molecular docking studies to explain important properties of boron-doped and reduced graphene oxide (rGO) supported nanocomposite (B-CuO/rGO). Parameters including highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO), energy gap (ΔE), absolute hardness (η), absolute softness (σ), absolute electronegativity (χ), chemical potential (Pi), global electrophilicity (ω), and additional electronic charge (ΔNmax) were predicted. Molecular docking was performed against antimicrobial protein target localization of lipoproteins (LolA) (PDB i.d. 2W7Q) from Pseudomonas aeruginosa and a binding energy of -11.7 kcal/mol was obtained showing appreciable binding of the nanocomposite with the active site of the protein.

Graphical Abstract

Keywords

• DFT
• Nanocomposite
• B-CuO/rGO
• HOMO/LUMO Bandgap
• Molecular Docking

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