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Investigation of the New Inhibitors by Modified Derivatives of Pinocembrin for the Treatment of Monkeypox and Marburg Virus with Different Computational Approaches
Shopnil Akash, Md. A.K. Azad, Md. Mominur Rahman, Mr. Md. Rezaul Islam,

The widespread occurrence of Monkeypox and Marburg virus fatalities all over the globe has
prompted biologists, pharmacologists, chemists, and pharmacists to develop potent drug agents. This
study generated eight compounds from pinocembrin derivatives by adding different functional groups
to identify new effective drugs against Monkeypox and Marburg virus. Before the computational
screening, they were optimized by material studio 08 in Density Functional Theory (DFT). Then, the
"Highest Occupied Molecular Orbital" (HOMO), and the "Lowest Unoccupied Molecular Orbital"
(LUMO) were analyzed, which further turned into the measurement of the chemical reactivity such as
E(gap), hardness, softness, electronegativity, index, and chemical potential, between them. All the
compounds were documented to have a greater hardness and softness index. After that, sequentially,
Lipinski rule analysis, molecular docking, acute toxicity, acute systemic toxicity, Quantitative
Structure-Activity Relationships (QSAR), and PASS prediction were all performed on these molecules
to establish a potent medication. Firstly, the PASS prediction spectrum was taken, and these derivatives
are highly potent antiviral compared with antibacterial, antifungal, and antidiabetics. The binding
energy was determined using the PyRx AutoDock vina technique to identify the intermolecular protein-
ligand couplings. The presentable maximum binding affinities were -9.0 kcal/mole against the
Monkeypox virus (PDB ID 4QWO), and the top score against the Marburg virus (PDB 4OR8) was -8.3
kcal/mole. The pIC50 score ranges from 4.44 to 4.44 for the reported molecules. Finally, the
pharmacokinetics showed that most of the ligands are free from carcinogenic effects, have better
absorbance capability, have low to moderate aqueous solubility, and are ligands 01, 03, 04, 05, and 08
might penetrate the blood-brain barrier (BBB). The pinocembrin derivatives exhibited significant
structural and pharmacological features and can be used as prospective antiviral medicines for
Monkeypox and Marburg viruses. However, a more experimental investigation is required on a broad
scale to establish them as commercial medications

Monkeypox virus; Marburg virus; molecular docking; DFT; PASS prediction; ADMET; QSAR.
Journal or Conference Name
Biointerface Research in Applied Chemistry
Publication Year