A Nascent Step towards the Discovery of New Generation Non-Steroidal Anti-inflammatory Agents (NSAIDs): Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Some Chromene Derivatives as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors

Authors

  • Tomy Muringayil Joseph Polymer Research Division, CSIR-Indian Institute of Chemical Technology, Hyderabad - 500007, Telangana, India
  • Debarshi Kar Mahapatra Department of Pharmaceutical Chemistry, Dadasaheb Balpande College of Pharmacy, Nagpur 440037, Maharashtra, India

DOI:

https://doi.org/10.37591/(rrjobi).v5i2.241

Keywords:

Chromene, Docking, Anti-inflammatory, COX-2, LOX, Pharmacokinetics

Abstract

The current computational research profoundly focuses on the comprehensive based exploration of the anti-inflammatory potential of some novel chromene derivatives against major anti-inflammatory mediators by the utilization of the induced-fit docking (IFD) method of Schrodinger software along with pharmacokinetic profile exploration. The study will positively open new pharmacodynamic applications and avenues as anti-inflammatory agents in the future.

 

Keywords: Anti-inflammatory, chromene, COX-2, docking, LOX, pharmacokinetics

Cite this Article

Tomy Muringayil Joseph, Debarshi Kar Mahapatra. A Nascent Step towards the Discovery of New Generation Non-Steroidal Anti-inflammatory Agents (NSAIDs): Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Some Chromene Derivatives as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors. Research & Reviews: A Journal of Bioinformatics. 2018; 5(2): 30–36p.

Author Biographies

  • Tomy Muringayil Joseph, Polymer Research Division, CSIR-Indian Institute of Chemical Technology, Hyderabad - 500007, Telangana, India
    Polymer Research Division, CSIR-Indian Institute of Chemical Technology, Hyderabad - 500007, Telangana, India
  • Debarshi Kar Mahapatra, Department of Pharmaceutical Chemistry, Dadasaheb Balpande College of Pharmacy, Nagpur 440037, Maharashtra, India

    Assistant Professor, Department of Pharmaceutical Chemistry, Dadasaheb Balpande College of Pharmacy, Nagpur 440037, Maharashtra, India

References

Amdare MD, Jogdand KR, Kathane LL, Kuhite NG, Padole CD, Mahapatra DK. Synthesis of a potential anti-inflammatory pyrazole derivative from hippuric acid as the starting material. J Pharm Chem Biol Sci. 2017;5(3):216-20p.

Mahapatra DK, Shivhare RS, Haldar AGM. Novel Schiff’s base containing Murrayanine–1,3,4-Thiadiazole Hybrids as potential anti-inflammatory agents. Asian J Chem Pharm Sci. 2017;2(2):10-5p.

Mahapatra DK, Bharti SK, Asati V. Chalcone derivatives: Anti-inflammatory potential and molecular targets perspectives. Curr Top Med Chem. 2017;17(28):3146-69p.

Mahapatra DK, Shivhare RS, Kumar P. Murrayanine-chalcone transformed into novel pyrimidine compounds demonstrated promising anti-inflammatory activity. Asian J Pharm Res. 2018;8(1):6-10p.

Mahapatra DK, Shivhare RS, Ugale VG. Anti-inflammatory potentials of some novel Murrayanine containing 1,3,4-Oxadiazole derivatives. Asian J Pharm Technol. 2018;8(1):47-51p.

Mahapatra DK, Shivhare RS. 3′,4′-Methylenedioxy Moiety Containing Murrayanine Based Chalcone as Emerging Anti-inflammatory Agent. J Mod Chem Chem Technol. 2018;9(1):12-6p.

Mahapatra DK, Shivhare RS. Anti-inflammatory Potential of a Novel Imidazole Containing Murrayanine Based Chalcone. Mod Appl Pharm Pharm. 2018;2(2):MAPP.000533.2018 (1-4 pp).

Mahapatra DK, Dadure KM, Shivhare RS. Edema Reducing Potentials of Some Emerging Schiff’s bases of Murrayanine. MOJ Bioorg Org Chem. 2018;2(4):172-175.

Mahapatra DK, Dadure KM, Shivhare RS. Exploring the Site-Specific Influence of Hydroxyl group in Ring-B of Murrayanine-Chalcone on Edema Reducing Potential. MOJ Drug Design Devel Ther. 2018;2(4):191-4p.

Mahapatra DK, Ugale VG, Shivhare RS. Murrayanine-1,3,4-Oxadiazole-Uracil Hybrid: The Emerging Anti-inflammatory Candidate. Int J Pharm Sci Res. 2018;9(8):99-102p.

Asati V, Bajaj S, Mahapatra DK, Bharti SK. Molecular modeling studies of some thiazolidine-2, 4-dione derivatives as 15-PGDH inhibitors. Med Chem Res. 2016;25(1):94-108p.

Asati V, Bharti SK, Rathore A, Mahapatra DK. SWFB and GA Strategies for Variable Selection in QSAR Studies for the Validation of Thiazolidine-2,4-Dione Derivatives as Promising Antitumor Candidates. Indian J Pharm Edu Res. 2017;51(3):436-51p.

Joseph TM, Sharanya CS, Mahapatra DK, Suresh KI, Sabu A, Haridas M. In vitro Assessment of Selected Benzoic Acid Derivatives as Anti-inflammatory Compounds. J Sci Indus Res. 2018;77(6):330-6p.

Ntie-Kang F. An in silico evaluation of the ADMET profile of the StreptomeDB database. SpringerPlus. 2013;2(1):353.

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Published

2018-10-08

Issue

Vol. 5 No. 2 (2018)

Section

Research Article

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