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Parasuraman S, Raveendran R, Vijayakumar B, et al. Molecular docking and ex vivo pharmacological evaluation of constituents of the leaves of Cleistanthus collinus (Roxb.) (Euphorbiaceae). Indian J Pharmacol. 2012;44(2):197-203doi: 10.4103/0253-7613.93848.
Parasuraman, S., Raveendran, R., Vijayakumar, B., Velmurugan, D., & Balamurugan, S. (2012). Molecular docking and ex vivo pharmacological evaluation of constituents of the leaves of Cleistanthus collinus (Roxb.) (Euphorbiaceae). Indian journal of pharmacology, 44(2), 197-203. https://doi.org/10.4103/0253-7613.93848
Parasuraman, Subramani, et al. "Molecular docking and ex vivo pharmacological evaluation of constituents of the leaves of Cleistanthus collinus (Roxb.) (Euphorbiaceae)." Indian journal of pharmacology vol. 44,2 (2012): 197-203. doi: https://doi.org/10.4103/0253-7613.93848
Parasuraman S, Raveendran R, Vijayakumar B, Velmurugan D, Balamurugan S. Molecular docking and ex vivo pharmacological evaluation of constituents of the leaves of Cleistanthus collinus (Roxb.) (Euphorbiaceae). Indian J Pharmacol. 2012 Mar;44(2):197-203. doi: 10.4103/0253-7613.93848. PMID: 22529475; PMCID: PMC3326912.
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Indian J Pharmacol. 2012 Mar;44(2):197-203. doi: 10.4103/0253-7613.93848.

Molecular docking and ex vivo pharmacological evaluation of constituents of the leaves of Cleistanthus collinus (Roxb.) (Euphorbiaceae).

Indian journal of pharmacology

Subramani Parasuraman, Ramasamy Raveendran, Balakrishnan Vijayakumar, Devadasan Velmurugan, Subramani Balamurugan

Affiliations

  1. Department of Pharmacology, Jawaharlal Institute of Postgraduate Medical Education and Research, Pondicherry, India.

PMID: 22529475 PMCID: PMC3326912 DOI: 10.4103/0253-7613.93848

Abstract

OBJECTIVE: To investigate the involvement of alpha adrenergic receptors in hypotension induced by cleistanthin A and cleistanthin B.

MATERIALS AND METHODS: Cleistanthins A and B were isolated from the leaves of Cleistanthus collinus using a column chromatographic method and purified. Structures were confirmed by spectroscopic analysis. The compounds were prepared for molecular docking studies using Ligprep 2.3 module and Induced Fit Docking was carried out against α-1 adrenergic receptors using Glide. The ex vivo experiments were carried out on male Wistar rats. Under anaesthesia, the femoral vein and carotid artery were cannulated for drug administration and for monitoring the blood pressure, respectively. The effect of epinephrine, norepinephrine, acetylcholine, histamine and dopamine were recorded before and after the administration of cleistanthin A or cleistanthin B. The molecular docking studies showed favorable molecular interactions, glide score, energy and emodel.

RESULT: Cleistanthins A and B per se reduced the mean blood pressure and the effect was dose dependent. Both the compounds reduced the effect of epinephrine, norepinephrine and α-1 receptor activity of dopamine. Cleistanthin B significantly increased the duration of action of acetylcholine on mean blood pressure.

CONCLUSION: The molecular docking and ex vivo studies conclude that cleistanthin A and cleistanthin B have significant α-1 adrenergic receptor antagonist effect on the peripheral vascular system.

Keywords: Blood pressure; Induced fit docking; cleistanthin A; cleistanthin B; dopamine; homology modeling; norepinephrine

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