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Article

Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds

1
Department of Pharmacy, International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh
2
Department of Theoretical and Computational Chemistry, University of Dhaka, Dhaka 1000, Bangladesh
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Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh
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Department of Agricultural Sciences, University of Naples Federico II, 80055 Portici, Italy
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Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong 4331, Bangladesh
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Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, University of Vigo—Ourense Campus, E32004 Ourense, Spain
*
Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Pharmaceuticals 2020, 13(9), 232; https://0-doi-org.brum.beds.ac.uk/10.3390/ph13090232
Received: 9 August 2020 / Revised: 29 August 2020 / Accepted: 31 August 2020 / Published: 3 September 2020
(This article belongs to the Special Issue Medicinal Plants 2020)
Cycas pectinata Buch.-Ham. is commonly used in folk medicine against various disorders. The present study investigated the antidepressant and cytotoxicity activity of methanol extract of C. pectinata (MECP) along with quantitative phytochemical analysis by GC-MS method. Here, the GC-MS study of MECP presented 41 compounds, among which most were fatty acids, esters, terpenoids and oximes. The antidepressant activity was assessed by the forced swimming test (FST) and tail suspension test (TST) models. In contrast, MECP (200 and 400 mg/kg) exhibited a significant and dose-dependent manner reduction in immobility comparable with fluoxetine (10 mg/kg) and phenelzine (20 mg/kg). MECP showed a weak toxicity level in the brine shrimp lethality bioassay (ED50: 358.65 µg/mL) comparable to the standard drug vincristine sulfate (ED50: 2.39 µg/mL). Three compounds from the GC-MS study were subjected to density functional theory (DFT) calculations, where only cyclopentadecanone oxime showed positive and negative active binding sites. Cyclopentadecanone oxime also showed a good binding interaction in suppressing depression disorders by blocking monoamine oxidase and serotonin receptors with better pharmacokinetic and toxicological properties. Overall, the MECP exhibited a significant antidepressant activity with moderate toxicity, which required further advance studies to identify the mechanism. View Full-Text
Keywords: Cycas pectinata; MAO; serotonin; antidepressant; cytotoxicity; oximes; molecular docking; DFT calculations; cyclopentadecanone; oxime Cycas pectinata; MAO; serotonin; antidepressant; cytotoxicity; oximes; molecular docking; DFT calculations; cyclopentadecanone; oxime
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MDPI and ACS Style

Rahman, J.; Tareq, A.M.; Hossain, M.M.; Sakib, S.A.; Islam, M.N.; Ali, M.H.; Uddin, A.B.M.N.; Hoque, M.; Nasrin, M.S.; Emran, T.B.; Capasso, R.; Reza, A.S.M.A.; Simal-Gandara, J. Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds. Pharmaceuticals 2020, 13, 232. https://0-doi-org.brum.beds.ac.uk/10.3390/ph13090232

AMA Style

Rahman J, Tareq AM, Hossain MM, Sakib SA, Islam MN, Ali MH, Uddin ABMN, Hoque M, Nasrin MS, Emran TB, Capasso R, Reza ASMA, Simal-Gandara J. Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds. Pharmaceuticals. 2020; 13(9):232. https://0-doi-org.brum.beds.ac.uk/10.3390/ph13090232

Chicago/Turabian Style

Rahman, Jinnat, Abu M. Tareq, Md. M. Hossain, Shahenur A. Sakib, Mohammad N. Islam, Md. H. Ali, A. B.M.N. Uddin, Muminul Hoque, Mst. S. Nasrin, Talha B. Emran, Raffaele Capasso, A. S.M.A. Reza, and Jesus Simal-Gandara. 2020. "Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds" Pharmaceuticals 13, no. 9: 232. https://0-doi-org.brum.beds.ac.uk/10.3390/ph13090232

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