Research Article
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Year 2024, Volume: 8 Issue: 4, 17 - 35
https://doi.org/10.33435/tcandtc.1372849

Abstract

References

  • [1] Deiasişals
  • [2]aslşaks

DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)

Year 2024, Volume: 8 Issue: 4, 17 - 35
https://doi.org/10.33435/tcandtc.1372849

Abstract

The title molecule (N-(2,4-dihydroxy-3,3-dimethylbutyryl)b-alanine), DDBBA and its derivatives were selected for theoretical investigations viz geometry optimization, ADME profiling, binding affinity using quantum-mechanical calculations and modelling simulation tools. Geometry optimization by Gaussian 09 program revealed the stability and electrophilic nature of the investigated molecules. In order to depict the charge density distributions that may be related to biological activity, the contour maps of HOMO-LUMO as well as the associated chemical descriptors such as chemical potential (µ), electronegativity (χ), electrophilicity (ω), hardness (η) and softness (σ) were explored. Utilizing molecular docking, the antiviral, antibacterial, and anticancer activities was examined. The docked molecules showed strong propensity for binding to 2HQ6 cancer protein active sites. Vit B5-CH=CF2 and VitB5-CCl3 showed lowest binding energies (-5.861 and -5.478 kcal/mol) and low inhibition constant values (1.43 M). Studies on the (NBO) natural bond orbital, the Mulliken population, and the Fukui function were all analyzed. Further, the interactions between the derivatives and other molecules were studied using Hirshfeld surface analysis.

References

  • [1] Deiasişals
  • [2]aslşaks
There are 2 citations in total.

Details

Primary Language English
Subjects Physical Chemistry (Other)
Journal Section Research Article
Authors

Jamal Sayeedha Tabassum S 0000-0001-6373-7980

Mohamed Imran Predhanekar 0000-0002-5556-4116

Shabeer T. K. 0000-0001-7790-3388

Attar Kubaib 0000-0003-0909-0391

Salım Meeran I 0000-0002-1635-4175

Early Pub Date May 21, 2024
Publication Date
Submission Date October 9, 2023
Published in Issue Year 2024 Volume: 8 Issue: 4

Cite

APA Tabassum S, J. S., Predhanekar, M. I., T. K., S., Kubaib, A., et al. (2024). DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA). Turkish Computational and Theoretical Chemistry, 8(4), 17-35. https://doi.org/10.33435/tcandtc.1372849
AMA Tabassum S JS, Predhanekar MI, T. K. S, Kubaib A, Meeran I S. DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA). Turkish Comp Theo Chem (TC&TC). May 2024;8(4):17-35. doi:10.33435/tcandtc.1372849
Chicago Tabassum S, Jamal Sayeedha, Mohamed Imran Predhanekar, Shabeer T. K., Attar Kubaib, and Salım Meeran I. “DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)”. Turkish Computational and Theoretical Chemistry 8, no. 4 (May 2024): 17-35. https://doi.org/10.33435/tcandtc.1372849.
EndNote Tabassum S JS, Predhanekar MI, T. K. S, Kubaib A, Meeran I S (May 1, 2024) DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA). Turkish Computational and Theoretical Chemistry 8 4 17–35.
IEEE J. S. Tabassum S, M. I. Predhanekar, S. T. K., A. Kubaib, and S. Meeran I, “DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)”, Turkish Comp Theo Chem (TC&TC), vol. 8, no. 4, pp. 17–35, 2024, doi: 10.33435/tcandtc.1372849.
ISNAD Tabassum S, Jamal Sayeedha et al. “DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)”. Turkish Computational and Theoretical Chemistry 8/4 (May 2024), 17-35. https://doi.org/10.33435/tcandtc.1372849.
JAMA Tabassum S JS, Predhanekar MI, T. K. S, Kubaib A, Meeran I S. DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA). Turkish Comp Theo Chem (TC&TC). 2024;8:17–35.
MLA Tabassum S, Jamal Sayeedha et al. “DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)”. Turkish Computational and Theoretical Chemistry, vol. 8, no. 4, 2024, pp. 17-35, doi:10.33435/tcandtc.1372849.
Vancouver Tabassum S JS, Predhanekar MI, T. K. S, Kubaib A, Meeran I S. DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA). Turkish Comp Theo Chem (TC&TC). 2024;8(4):17-35.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)