In silico Screening of Some Natural Sesquiterpenes Against Diverse Therapeutic Targets: A Multitargeted Approach

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).v6i2.663

Keywords:

Sesquiterpenes, Molecular docking, In silico, Therapeutic target, Multi-targeted, Inhibitors

Abstract

The present research was rational in-silico based exploration of other significantly essential pharmacological potentials of the existing natural sesquiterpenes by using the Schrodinger software which is already known to scientific community owing to their anticancer and antibacterial potentials. The sesquiterpenes have been explored for possible therapeutic excellence by screening against Lipoxygenase-5 (anti-inflammatory), Cycloxygenase-2 (anti-inflammatory), Dipeptidyl peptidase (antidiabetic), Cyclin-Dependent Kinase-5 (anticancer), Angiotensin-1 Converting Enzyme (antihypertensive), and Protein kinase C (anticancer). The brilliantly obtained Glide scores against the biological targets (enzymes) were due to strong hydrogen bonding interactions with several amino acid residues through the active hydroxyl groups as well as Van der Waals interactions. The validated computational study significantly opened wider avenues of rejuvenating new applications of various natural products and proved that the ligands are not restricted to only one therapeutic response. The constructive suggestions by the experts guided towards the development of dual inhibitors in the near future. The study will positively motivate the modern scientists, academicians, and researchers of several applied fields to rationally explore and develop ligands from natural origin against numerous biological targets with a multitargeted intention or approach.

 

Keywords: Sesquiterpenes, molecular docking, in silico, therapeutic target, multitargeted

 

Cite this Article

Joseph TM, Mahapatra DK. In silico Screening of Some Natural Sesquiterpenes against Diverse Therapeutic Targets: A Multitargeted Approach. Research & Reviews: A Journal of Bioinformatics. 2019; 6(2): 10–15p.

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

    Debarshi Kar Mahapatra, PhD

    Assistant Professor,

    Department of Pharmaceutical Chemistry,

    Dadasaheb Balpande College of Pharmacy,

    Nagpur 440037, Maharashtra, India

References

Chhajed SS, Upasani C, Wadher SJ, et al. Medicinal Chemistry, 1st Edn. Nashik: Career Publications Private Limited; 2017.

Joseph TM, Mahapatra DK. 5-Lipoxygenase and Phospholipase A2 inhibitory potentials of alcoholic extract of Cyperus rotundus: In vitro and in silico study. Res Rev J Pharmacol. 2018; 8(2): 1–5p.

Joseph TM, Mahapatra DK. Evaluating the anti-bacterial perspective of Cuminaldehyde, a component of Cuminum cyminum against some common human intestinal pathogens. Res Rev J Herb Sci. 2018; 7(2): 10–12p.

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

Chhajed SS, Bastikar V, Bastikar AV, et al. Computer-Aided Drug Design, 1st Edn. Pune: Everest Publishing House; 2019.

Mahapatra DK, Bharti SK. Handbook of Research on Medicinal Chemistry: Innovations and Methodologies, 1st Edn. New Jersey: Apple Academic Press; 2017.

Mahapatra DK, Bharti SK. Medicinal Chemistry with Pharmaceutical Product Development, 1st Edn. New Jersey: Apple Academic Press; 2019.

Mahapatra DK, Bharti SK. Drug Design, 1st Edn. New Delhi, India: Tara Publications Private Limited; 2016.

Joseph TM, Mahapatra DK. Bacterial DNA Gyrase (Topoisomerase) Inhibitory Potentials of Heterocyclic Natural Products: Investigations through Induced-Fit Molecular Docking Approach. Res Rev J Drug Des Discov. 2018; 5(2): 7–9p.

Joseph TM, Mahapatra DK. Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Two Phenanthrene Compound Series as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Edema Reducing Prospects of the Emerging Candidates. Res Rev Journal Bioinformat. 2018; 5(3): 1–8p.

Joseph TM, Mahapatra DK. 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. Res Rev J Boinformat. 2018; 5(2): 30–6p.

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Published

2019-10-03

Issue

Vol. 6 No. 2 (2019)

Section

Research Article

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