In Silico Investigations of Chemical Constituents of Clerodendrum colebrookianum in the Anti-Hypertensive Drug Targets: ROCK, ACE, and PDE5

  • Hemant Arya
  • Safiulla Basha Syed
  • Sorokhaibam Sureshkumar Singh
  • Dinakar R. Ampasala
  • Mohane Selvaraj CoumarEmail author
Original Research Article


Understanding the molecular mode of action of natural product is a key step for developing drugs from them. In this regard, this study is aimed to understand the molecular-level interactions of chemical constituents of Clerodendrum colebrookianum Walp., with anti-hypertensive drug targets using computational approaches. The plant has ethno-medicinal importance for the treatment of hypertension and reported to show activity against anti-hypertensive drug targets—Rho-associated coiled-coil protein kinase (ROCK), angiotensin-converting enzyme, and phosphodiesterase 5 (PDE5). Docking studies showed that three chemical constituents (acteoside, martinoside, and osmanthuside β6) out of 21 reported from the plant to interact with the anti-hypertensive drug targets with good glide score. In addition, they formed H-bond interactions with the key residues Met156/Met157 of ROCK I/ROCK II and Gln817 of PDE5. Further, molecular dynamics (MD) simulation of protein–ligand complexes suggest that H-bond interactions between acteoside/osmanthuside β6 and Met156/Met157 (ROCK I/ROCK II), acteoside and Gln817 (PDE5) were stable. The present investigation suggests that the anti-hypertensive activity of the plant is due to the interaction of acteoside and osmanthuside β6 with ROCK and PDE5 drug targets. The identified molecular mode of binding of the plant constituents could help to design new drugs to treat hypertension.


ACE inhibitors Clerodendrum colebrookianum Walp. Molecular docking Molecular dynamics simulation PDE5 inhibitors and ROCK inhibitors 



Angiotensin-converting enzyme


Molecular dynamics


Phosphodiesterase 5


Potential energy


Root mean square deviations


Root mean square fluctuations


Rho-associated coiled-coil protein kinase



HA thanks University Grants Commission (UGC), Government of India, for Rajiv Gandhi National Fellowship (F1-17.1/2012-13/RGNF-2012-13-SC-RAJ-29230) to pursue his PhD degree, and MSC thanks the Department of Biotechnology (DBT), Government of India for providing financial assistance (DBT’s Twining programme for North East-BT/246/NE/TBP/2011/77).

Compliance with Ethical Standards

Conflict of interest

The authors declare that they have no conflicts of interest in the present work.

Supplementary material

12539_2017_243_MOESM1_ESM.docx (11.3 mb)
Supplementary material 1 (DOCX 11614 kb)


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Copyright information

© Springer-Verlag GmbH Germany 2017

Authors and Affiliations

  • Hemant Arya
    • 1
  • Safiulla Basha Syed
    • 1
    • 2
  • Sorokhaibam Sureshkumar Singh
    • 3
  • Dinakar R. Ampasala
    • 1
  • Mohane Selvaraj Coumar
    • 1
    Email author
  1. 1.Centre for Bioinformatics, School of Life SciencesPondicherry UniversityPuducherryIndia
  2. 2.DBT-Interdisciplinary Program in Life SciencesPondicherry UniversityPuducherryIndia
  3. 3.Department of ForestryNorth Eastern Regional Institute of Science and Technology (Deemed University)NirjuliIndia

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