PHARMACOPHORIC SCREENING OF VARIOUS ENDOPHYTIC FUNGAL METABOLITES

  • Brindha Devi p Vels Institute of Science, Technology and Advanced Studies, Vels University
  • Rajagopal K Schoolof Life Sciences, Vels University, Chennai, Tamil Nadu, India
  • Esther Elizabeth School of Life Sciences, Vels University, Chennai, Tamil Nadu, India

Abstract

Objective: To screen various endophytic fungal metabolites toward anti-inflammatory, anticancer, and antioxidant property virtually.

Methods: In this study, 14 bioactive compounds reported from endophytic fungi have taken for structure-based drug design. With the help of software
Schrodinger, different modules were used to perform screening of top active compounds. Ligprep, epharm, Glide, Quikprop are the modules were used from the software for our study. Identification of leads, pharmacophore model generation, and molecular docking studies were assessed using this software.

Results: After the screening of molecules virtually, the most bioactive anti-inflammatory compound was found to be cycloepoxytriol with the docking
score of −7.511 kcal/mole, and the most active anticancer compound was found to be Phomol with the docking score of −9.778 kcal/mole. The most
active antioxidant compound was found to be Phomol with the docking score of −9.970 kcal/mole. Further account the potential of the compounds
to act as efficient drug candidates, their absorption, distribution, metabolism, and excretion properties were also predicted. All the compounds were
shown to correlate well with all properties virtually.

Conclusion: In conclusion, using structure-based drug design, we have obtained some promising leads for anti-inflammatory, anticancer, and
antioxidant drug discovery. The discovery of compounds from natural products is very potent for formulating new drugs.

 

Keywords: Endophytes, Anti-inflammatory, Anticancer, Antioxidant, Absorption, distribution, metabolism and excretion.

Author Biography

Brindha Devi p, Vels Institute of Science, Technology and Advanced Studies, Vels University

Department of Bio-Engineering

References

1. Bacon CW, White JF. Microbial Endophytes. New York: Marcel Dekker; 2000. p. 341-88.
2. Deshmukh SK, Mishra PD, Kulkarni-Almeida A, Verekar S, Sahoo MR, Periyasamy G, et al. Anti-inflammatory and anticancer activity of ergoflavin isolated from an endophytic fungus. Chem Biodivers 2009;6(5):784-9.
3. Strobel G, Ford E, Worapong J, Harper JK, Arif AM, Grant DM, et al. Isopestacin, an isobenzofuranone from Pestalotiopsis microspora, possessing antifungal and antioxidant activities. Phytochemistry 2002;60(2):179-83.
4. Saxena S, Devi PB, Soni V, Yogeeswari P, Sriram D. Identification of novel inhibitors against Mycobacterium tuberculosis L-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening. J Mol Graph Model 2014;47:37-43.
5. Salam NK, Nuti R, Sherman W. Novel method for generating structurebased pharmacophores using energetic analysis. J Chem Inf Model 2009;49(10):2356-68.
6. Nagamani SC, Erez A, Lee B. Argininosuccinate lyase deficiency. Genet Med 2012;14(5):501-7.
7. Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, et al. Glide: A new approach for rapid, accurate docking and scoring 1. Method and assessment of docking accuracy. J Med Chem 2004;47(7):1739-49.
8. Kawatkar S, Wang H, Czerminski R, Joseph-McCarthy D. Virtual fragment screening: An exploration of various docking and scoring protocols for fragments using Glide. J Comput Aided Mol Des 2009;23(8):527-39.
9. Alverez J, Shoichet B. Virtual Screening in Drug Discovery. Boca Raton, Florida: Taylor Francis; 2005.
10. Duggan KC, Hermanson DJ, Musee J, Prusakiewicz JJ, Scheib JL, Carter BD, et al. (R)-profens are substrate-selective inhibitors of endocannabinoid oxygenation by COX-2. Nat Chem Biol
2011;7(11):803-9.
11. Smith WL, Urade Y, Jakobsson PJ. Enzymes of the cyclooxygenase pathways of prostanoid biosynthesis. Chem Rev 2011;111(10):5821-65.
12. Deng CX. SIRT1, is it a tumor promoter or tumor suppressor? Int J Biol Sci 2009;5(2):147-52.
13. Finkel T, Deng CX, Mostoslavsky R. Recent progress in the biology and physiology of sirtuins. Nature 2009;460(7255):587-91.
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Devi p, B., R. K, and E. Elizabeth. “PHARMACOPHORIC SCREENING OF VARIOUS ENDOPHYTIC FUNGAL METABOLITES”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 10, no. 5, May 2017, pp. 140-6, doi:10.22159/ajpcr.2017.v10i5.17157.
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