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Computational Screening of Natural Compounds for Identification of Potential Anti-Cancer Agents Targeting MCM7
Mohammad Y Alshahrani1, Kholoud M Alshahrani2, Munazzah Tasleem3
1Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, P.O. Box 61413, Abha 62529, Saudi Arabia.
Abstract:
Minichromosome maintenance complex component 7 (MCM7) is involved in replicative licensing and the synthesis of DNA, and its overexpression is a fascinating biomarker for various cancer types. There is currently no effective agent that can prevent the development of cancer caused by the MCM7 protein. However, on the molecular level, inhibiting MCM7 lowers cancer-related cellular growth. With this purpose, this study screened 452 biogenic compounds extracted from the UEFS Natural Products dataset against MCM protein by using the in silico art of technique. The hit compounds UEFS99, UEFS137, and UEFS428 showed good binding with the MCM7 protein with binding energy values of -9.95, -8.92, and -8.71 kcal/mol, which was comparatively higher than that of the control compound ciprofloxacin (-6.50). The hit (UEFS99) with the minimum binding energy was picked for molecular dynamics (MD) simulation investigation, and it demonstrated stability at 30 ns. Computational prediction of physicochemical property evaluation revealed that these hits are non-toxic and have good drug-likeness features. It is suggested that hit compounds UEFS99, UEFS137, and UEFS428 pave the way for further bench work validation in novel inhibitor development against MCM7 to fight the cancers.
Insights
Researchers identified novel biogenic compounds that inhibit MCM7, a protein linked to cancer growth. These compounds show potential for developing new anti-cancer drugs by targeting MCM7.
Area of Science:
- Biochemistry
- Molecular Biology
- Computational Chemistry
Background:
- Minichromosome maintenance complex component 7 (MCM7) plays a crucial role in DNA replication and is an overexpressed biomarker in numerous cancers.
- Currently, no effective therapeutic agents exist to prevent MCM7-driven cancer development.
- Inhibiting MCM7 at the molecular level has been shown to reduce cancer cell proliferation.
Purpose of the Study:
- To screen biogenic compounds for potential inhibition of MCM7.
- To identify novel compounds with high binding affinity to MCM7.
- To evaluate the drug-likeness and stability of identified hit compounds.
Main Methods:
- In silico screening of 452 biogenic compounds from the UEFS Natural Products dataset against MCM7.
- Molecular docking to assess binding energy and interactions.
- Molecular dynamics (MD) simulation for stability analysis of the top hit.
- Computational prediction of physicochemical properties.
Main Results:
- Three compounds (UEFS99, UEFS137, UEFS428) exhibited significant binding energies (-9.95, -8.92, -8.71 kcal/mol) with MCM7, surpassing the control (ciprofloxacin, -6.50 kcal/mol).
- UEFS99, the top-ranked hit, demonstrated stability during a 30 ns MD simulation.
- Physicochemical evaluations indicated that the hit compounds possess non-toxic and favorable drug-like characteristics.
Conclusions:
- The identified compounds UEFS99, UEFS137, and UEFS428 represent promising candidates for further laboratory validation.
- These compounds could serve as a foundation for developing novel MCM7 inhibitors to combat various cancers.
- This study highlights the potential of in silico screening of natural products for drug discovery against cancer targets.
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