IN SILICO SCREENING AND PREDICTION OF LYCOPODIELLA CERNUA L. AGAINST CRYSTAL STRUCTURE OF DNA GYRASE

AMUDHA T; RAJESWARI S

doi:10.22159/ajpcr.2022.v15i3.43788

Authors

AMUDHA T Department of Botany, PSG College of Arts and Science, Coimbatore, Tamil Nadu, India.
RAJESWARI S Department of Botany, PSG College of Arts and Science, Coimbatore, Tamil Nadu, India.

DOI:

https://doi.org/10.22159/ajpcr.2022.v15i3.43788

Keywords:

Escherichia coli,, DNA GYRASE, Lycopodiella cernua L, Molecular docking, 2-Ethylacridine

Abstract

Objective: The point of the review was centered around hindrance DNA Gyrase by mixtures of Lycopodiella cernua L., a perpetual plant through in silico studies.

Methods: The Chemical mixtures of the plant test was gathered from the L. cernua L. Molecules that fall inside Lipinski’s standard of five such particles are frequently distinguished and finished for docking. The natural action of the mixtures was dissected utilizing the pass online device. The worth of Probability to be dynamic (Pa) and idle (Pi) are investigated. The few mixtures recovered from the plant were examined for its conceivable critical cooperation with the objective protein utilizing sub-atomic docking studies.

Results: The compound 2-Ethylacridine had G-Score of - 7.1 Kcal/mol and framed hydrogen bonds with the buildup GLY showing the bond length of 2.0. The future point of view of the review is to decide the strength of the protein-compound complex through elements studies. The connections were noticed utilizing Pymol.

Conclusion: The came about compound showed higher adequacy than controlled (anti-microbial) compound, this demonstrates the plants potential to be a successful medication compound towards the objective. The plant mixtures ought to be investigated more to be an effective and potential medication particles.

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References

Ronkin SM, Badia M, Bellon S, Grillot AL, Gross CH, Grossman TH, et al. Discovery of pyrazolthiazoles as novel and potent inhibitors of bacterial gyrase. Bioorg Med Chem Lett 2010;20:2828-31.

Khan T, Sankhe K, Suvarna V, Sherje A, Patel K, Dravyakar B. DNA gyrase inhibitors: Progress and synthesis of potent compounds as antibacterial agents. Biomed Pharmacother 2018;103:923-38.

Sofiyanti N, Isda MN. Paku Kawat Lycopodiella cernua (L.) Pic. Serm. (Lycopdiaceae-Lycopodiales) dari Provinsi Riau-Kajian Morfologi dan Sekuen DNA berdasarkan Primer RBCL. J Biol Unand 2019;7:43-50.

Dighe SN, Collet TA. Recent advances in DNA gyrase-targeted antimicrobial agents. Eur J Med Chem 2020;199:112326.

Ibrahim TS, Almalki AJ, Moustafa AH, Allam RM, Abuo-Rahma GE, El Subbagh HI, et al. Novel 1,2,4-oxadiazole-chalcone/oxime hybrids as potential antibacterial DNA gyrase inhibitors: Design, synthesis, ADMET prediction and molecular docking study. Bioorg Chem 2021;111:104885.

Arunprasath A, Sreeram S. In silico analysis of Bruguiera gymnorrhiza (l.)-large leaved mangrove for efficient therapeutic uses. Asian J Pharm Clin Res 2021;14:66-8.

Vel VS, Arunprasath A. Evaluation of fungal activity through in silico analysis of medicinal plants against Exophiala jeanselmei. Adv J Grad Res 2021;9:81-95.

Allouche AR. Gabedit A graphical user interface for computational chemistry softwares. J Comp Chem 2011;32:174-82.

López-Vallejo F, Caulfield T, Martínez-Mayorga K, Giulianotti MA, Nefzi A, Houghten RA, et al. Integrating virtual screening and combinatorial chemistry for accelerated drug discovery. Comb Chem High Throughput Screen 2011;14:475-87.

DeLano WL. The PyMOL Molecular Graphics System; 2002. Available from: http://www.pymol.org

Halldorsdottir ES, Jaroszewski JW, Olafsdottir ES. Acetylcholinesterase inhibitory activity of lycopodane-type alkaloids from the icelandic Lycopodium annotinum ssp. alpestre. Phytochemistry 2010;71):149-57.

Tenaillon O, Skurnik D, Picard B, Denamur E. The population genetics of commensal Escherichia coli. Nat Rev Microbiol 2010;8:207-17.

Packyanathan JS, Prakasam G. Antibacterial effect of clove oil against clinical strains of Escherichia coli. J Pharm Sci Res 2017;9:1203.

Kaper JB, Nataro JP, Mobley HL. Pathogenic Escherichia coli. Nat Rev Microbiol 2004;2:123-40.

Meenambiga SS, Venkataraghavan R, Biswal RA. In silico analysis of plant phytochemicals against secreted aspartic proteinase enzyme of Candida albicans. J App Pharm Sci 2018;8:140-50.