Published October 23, 2024 | Version v1
Journal article Open

Discovery of skin lightening agents in Curcuma longa using computational methods

Authors/Creators

  • 1. Department of Chemistry, Imo State University, Owerri, Imo State, Nigeria

Description

Curcuma longa has been reported to impart fairness to human skin traditionally. However, the empirical evidence of this report has barely being actualized. Efforts were made by using Molecular Docking approach and Adsorption Distribution Metabolism Excretion and Toxicity (ADMET) analysis to identify the potential compounds responsible for imparting fairness. The results showed that the hit compounds - Turmerone, curlone, 6-Octadecenoic acid (Z)-, Ar-turmerone, 9-Octadecenoic acid and Hexanoic acid, 5-oxo-,ethyl ester were the most abundant compounds with percentages 16.7 %, 9.31 %, 9.19 %, 7.98 %, 6.65 % and 5.24 % have more stable binding affinity on the human tyrosinase-related protein 1 and ADMET analysis proved these hit compounds to be skin friendly.

Files

WNOFNS 57 (2024) 310-328.pdf

Files (965.8 kB)

Name Size Download all
md5:90f874e970a13c24e62d80623012d7ef
965.8 kB Preview Download

Additional details

Identifiers

URL
https://www.worldnewsnaturalsciences.com/wp-content/uploads/2024/08/WNOFNS-57-2024-310-328.pdf

Related works

Cites
Journal article: https://www.worldnewsnaturalsciences.com/wp-content/uploads/2024/08/WNOFNS-57-2024-310-328.pdf (URL)

Software

Repository URL
https://www.worldnewsnaturalsciences.com/
Development Status
Active

References

  • [1] Adamczak, A., Ozarowski, M. & Karpiński, T.M. (2020). Curcumin, a natural antimicrobial agent with strain-specific activity. Pharmaceuticals, 13, 153
  • [2] Agrawal, S.A., Naware, N.S. & Khobarekar, A.R. (2022). Plants and aesthetics. World Journal of Advanced Research and Reviews, 16 (2), 1184-1191
  • [3] Arghya, C., Gulzar, A.R., Ali, A., Basharat, A.B., Sankar, S.S., Abhishek, N. & Nanda, A. (2020). Nano approach: Indian spices as antimicrobial agents. Ethno pharmacological investigation of Indian spices, 205-241.
  • [4] Bhullar, K.S., Jha, A., Youssef, D. & Rupasinghe, H.P.V. (2013). Curcumin and its carbocyclic analogs: Structure-activity in relation to antioxidant and selected biological properties. Molecules, 18, 5389–5404
  • [5] Braga, L. S., Leal, D. H., Kuca, K. & Ramalho, T. C. (2020). Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review. Current Organic Chemistry, 24, 314 Volume 24, Issue 3, 314-331
  • [6] Bukhari, S.N., Ibrahim, J., Oya, U.T., Muhammad S., Naeem, U.H. & Qin H.L. (2014). Biological activity and molecular docking studies of curcumin-related α, β-unsaturated carbonyl-based synthetic compounds as anticancer agents and mushroom tyrosinase inhibitors. Journal of Agricultural and Food Chemistry, 62 (24), 5538-5547
  • [7] Bukhari, S.N.A., Ibrahim, J., Oya, U.T., Muhammad, S., Hassan, M.N. & Hua-Li, Q. (2014). Biological activity and molecular docking studies of curcumin-related α, β-unsaturated carbonyl-based synthetic compounds as anticancer agents and mushroom tyrosinase inhibitors. Journal of Agricultural and Food Chemistry, 62 (24), 5538-5547
  • [8] Carmen, L. (2018). Purification and biological activity of oregonin, a novel bioactive diarylheptanoid found in the leaves and bark of Alnus rubra (red alder). University of Victoria, Canada
  • [9] Chen, P., Mingyan, G., Wang, D., Wang, J., Huang, X., Wang, H. & Lin, Y. (2021). Experimental and density functional theory study of the influence mechanism of oxygen on NO heterogeneous reduction in deep air-staged combustion. Combustion and Flame, Volume 223, Pages 127-141
  • [10] Chidiebere, C.W., Duru, C.E. & Mbagwu, JP.C. (2021). Application of computational chemistry in chemical reactivity: a review. J. Nig. Soc. Phys. Sci. 3(4), 292-297
  • [11] Cortés-Rojas, D.F., Fernandes de Souza, C.R. & Oliveira, W.P. (2014) Clove (Syzygium aromaticum): a precious spice. Asian Pacific journal of tropical biomedicine, 4 (2), 90-96
  • [12] Dehelean, C.A., Marcovici, I., Soica, C., Mioc, M., Coricovac, D., Iurciuc, S., Cretu, O.M. & Pinzaru, I. (2021). Plant-derived anticancer compounds as new perspectives in drug discovery and alternative therapy. Molecules, 26 (4), 1109
  • [13] Deri, M.K., Goldfeder, M., Lecina, D., Guallar, V., Adir, N. & Fishman, A. (2016). The unravelling of the complex pattern of tyrosinase inhibition. Scientific Reports 6 (1), 34993
  • [14] Du, Z.Y., Jiang, Y.F., Tang, Z.K., Mo, R.Q., Xue, G.H., Lu, Y.J., Zheng, X., Dong, C.Z. & Zhang, K. (2011). Antioxidant and tyrosinase inhibition of polyphenolic curcumin analogs. Biosci. Biotechnol. Biochem, 75, 2351-2358
  • [15] Duru, C.E. & Duru, I.A. (2022). Computational Investigation of Infrared Vibrational Frequency Shift Modes in Schiff Base-Transition Metal Complexes. Journal of Applied Organometallic Chemistry, 2(2), 54-65
  • [16] Duru, C.E., Duru, I.A. & Adegboyega, A.E. In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets. Bull Natl Res Cent 45, 57 (2021). https://doi.org/10.1186/s42269-021-00517-x
  • [17] Duru, C.E., Duru, I.A. & Enyoh, C.E. In silico binding affinity analysis of microplastic compounds on PET hydrolase enzyme target of Ideonella sakaiensis. Bull Natl Res Cent 45, 104 (2021). https://doi.org/10.1186/s42269-021-00563-5
  • [18] Duru, C.E., Duru, I.A., Ikpa, C.B.C., Enenebeaku, U.E., Obiagwu, I.C., Igbomezie, M.C. & Nnabuchi, M.A. (2021). In Silico Docking Studies of Bioactive Compounds in Ocimum gratissimum Essential Oil againstCandidapepsin-1 Enzyme from Candida albicans. Tropical Journal of National Product Research, 5(2), 364-369.
  • [19] Duru, C.E., Duru, I.A., Ikpa, C.B.C., Enenebeaku, U.E., Obiagwu, I.C., Igbomezie, M.C. & Nnabuchi, M.A. (2021). In Silico docking studies of bioactive compounds in Ocimum gratissimum essential oil against Candidapepsin1 Enzyme from Candida albicans.Tropical Journal of Natural Product Research, 5, 364
  • [20] Duru, C.E., Enyoh, C.E. & I.A. Duru (2023). Juxtaposing the Reactivity Descriptors of Plastic Monomers with their Binding Affinity at the Novel Polyester Hydrolase Target using Conceptual DFT and Machine Learning. Biointerface Research in Applied Chemistry, Volume 13, Issue 5, 456