Multitargeted molecular docking and dynamics simulation studies of flavonoids and volatile components from the peel of Citrus sinensis L. (Osbeck) against specific tumor protein markers.

Autor:	Rajiv Gandhi G; Division of Phytochemistry and Drug Design, Department of Biosciences, Rajagiri College of Social Sciences, Kalamassery, Kochi, India., Sharanya CS; Division of Phytochemistry and Drug Design, Department of Biosciences, Rajagiri College of Social Sciences, Kalamassery, Kochi, India., Jayanandan A; Department of Biotechnology and Microbiology, Dr. Janaki Ammal Campus, Kannur University, Thalassery, Kannur, India., Haridas M; Department of Biotechnology and Microbiology, Dr. Janaki Ammal Campus, Kannur University, Thalassery, Kannur, India., Edwin Hillary V; Division of Plant Molecular Biology and Biotechnology, Department of Biosciences, Rajagiri College of Social Sciences, Kalamassery, Kochi, India., Rajiv Gandhi S; Laboratory of Neuroscience and Pharmacological Assays (LANEF), Department of Physiology (DFS), Federal University of Sergipe, São Cristóvão, Sergipe, Brazil.; Postgraduate Program of Health Sciences (PPGCS), University Hospital, Federal University of Sergipe (HU-UFS), Aracaju, Sergipe, Brazil., Sridharan G; Department of Biochemistry, Srimad Andavan Arts and Science College (Autonomous), Affiliated to Bharathidasan University, Tiruchirapalli, India., Sivasubramanian R; Department of Biochemistry, Srimad Andavan Arts and Science College (Autonomous), Affiliated to Bharathidasan University, Tiruchirapalli, India., Silva Vasconcelos AB; Postgraduate Program of Physiological Sciences (PROCFIS), Federal University of Sergipe (UFS), São Cristóvão, Sergipe, Brazil., Montalvão MM; Postgraduate Program of Health Sciences (PPGCS), University Hospital, Federal University of Sergipe (HU-UFS), Aracaju, Sergipe, Brazil., Antony Ceasar S; Division of Plant Molecular Biology and Biotechnology, Department of Biosciences, Rajagiri College of Social Sciences, Kalamassery, Kochi, India., Sousa NF; Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, Paraíba, Brazil., Scotti L; Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, Paraíba, Brazil., Scotti MT; Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, Paraíba, Brazil., Gurgel RQ; Postgraduate Program of Health Sciences (PPGCS), University Hospital, Federal University of Sergipe (HU-UFS), Aracaju, Sergipe, Brazil., Quintans-Júnior LJ; Laboratory of Neuroscience and Pharmacological Assays (LANEF), Department of Physiology (DFS), Federal University of Sergipe, São Cristóvão, Sergipe, Brazil.; Postgraduate Program of Health Sciences (PPGCS), University Hospital, Federal University of Sergipe (HU-UFS), Aracaju, Sergipe, Brazil.
Jazyk:	angličtina
Zdroj:	Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Apr; Vol. 42 (6), pp. 3051-3080. Date of Electronic Publication: 2023 May 19.
DOI:	10.1080/07391102.2023.2212062
Abstrakt:	Citrus sinensis (L.) Osbeck (Rutaceae), commonly known as the sweet orange, is a popular and widely consumed fruit with several medicinal properties. The present study aimed to perform the in silico screening of 18 flavonoids and eight volatile components from the peel of C. sinensis against apoptotic and inflammatory proteins, metalloprotease, and tumor suppressor markers. Flavonoids obtained higher probabilities than volatile components against selected anti-cancer drug targets. Hence, the data from the binding energies against the essential apoptotic and cell proliferation proteins substantiate that they may be promising compounds in developing effective candidates to block cell growth, proliferation, and induced cell death by activating the apoptotic pathway. Further, the binding stability of the selected targets and the corresponding molecules were analyzed by 100 ns molecular dynamics (MD) simulations. Chlorogenic acid has the most binding affinity against the important anti-cancer targets iNOS, MMP-9, and p53. The congruent binding mode to different drug targets focused on cancer shown by chlorogenic acid suggests that it may be a compound with significant therapeutic potential. Moreover, the binding energy predictions indicated that the compound had stable electrostatic and van der Waal energies. Thus, our data reinforce the medicinal importance of flavonoids from C. sinensis and expand the need for more studies, seeking to optimize results and amplify the impacts of further in vitro and in vivo studies. Communicated by Ramaswamy H. Sarma.
Databáze:	MEDLINE
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