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In Silico Evaluation for the Inhibitory Action of curcumin derivatives on the SARS-CoV-2 Proteins

Journal of Biosciences and Medicines 2022年第4期10卷 63-76页

作者： Areej Jaradat Yasmeen Salameh Hilal Zaid Siba Shanak Faculty of Sciences Arab American University Jenin Palestine Faculty of Medicine Arab American University Jenin Palestine Qasemi Research Center Al-Qasemi Academic College Baqa al-Gharbia Israel

Purpose of the Study: COVID-19 is caused by the SARS-CoV-2 virus that had a global pandemic spread in the last two years. Symptoms of the disease include respiratory distress and, in severe cases may consequently lead to death. Blocking the viral proteins can aid in treating this disease and alleviating its symptoms. Two target proteins of the coronavirus that are hot spots in drug discovery are the papain-like protease PL-pro and the main protease M-pro. PL-pro is an enzyme that is required for processing viral polyproteins to generate a functional replicase complex and enable viral spread. M-pro is the major protease of SARS-CoV-2, which is a keystone in viral replication and transcription. Methods: In this study, we shed the light on the route of targeting viral proteins for disease alleviation, by targeting the two aforementioned enzymes, PL-pro and M-pro using in silico studies. Docking experiments, using AutoDock algorithms, were performed to predict the inhibitory effect of recently produced synthetic derivatives of curcumin on the viral proteins. Results: Most of the curcumin derivatives have shown variable levels of inhibition, e.g., S1 - S6, mainly on the papain-like protease, and to a lesser extent on the main protease. Conclusion: The results indicated that curcumin derivatives can be potent anti-viral drug of SARS-CoV-2, namely targeting the papain-like protease.

关键词： Natural Compounds curcumin derivatives In Silico Docking SARS-CoV-2 COVID-19 Phytochemicals PL-Pro M-Pro Coronavirus

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Identification of Novel and Potent curcuminoids Inhibitors of Tubulin with Anticancer Activities by 3D-QSAR and Molecular Docking

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Chinese Journal of Structural Chemistry 2020年第6期39卷 1157-1166页

作者： SHI Jian-Cheng HUANG Xiao-Qian LUO Min HUANG Chu-Sheng College of Chemistry and Material Nanning Normal UniversiyNanning 530001China

The three-dimensional quantitative structure-activity relationships(3D-QSAR)for 37 curcumin derivatives were constructed by CoMFA and CoMSIA methods,*** results showed that the cross validated coefficient(q^2)and non-cross-validated coefficient(R^2)were 0.711,0.962 in CoMFA model and 0.774,0.856 in CoMSIA model,respectively,which suggests that two models are robust and have good exterior predictive *** on these two models and the binding mode with tubulin,nine novel curcuminoids inhibitors which could exhibit much higher anticancer potency and efficiently occupy the colchicine binding site of tubulin,were *** expect that the results in this paper have the potential to facilitate the process of design and to develop new potent curcumin derivatives with stronger anticancer activities.

关键词： anticancer activity tubulin curcumin derivatives 3D-QSAR molecular docking molecular design

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Multi-biological activities of curcumin and its analogues connecting structure-activity relationship to search for a "super curcumin"

Multi-biological activities of curcumin and its analogues co...

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2013医学前沿论坛暨第十三届全国肿瘤药理与化疗学术会议

作者： Wang Lin Yuan Yi Xu Kuo WangPenglong Cheng Yatao Wang Zehao Wang Yanhui Li Qiang Lei Haimin Department of Chinese Medicinal Chemistry School of Chinese PharmacyBeijing University of Chinese Medicine

curcumin,the yellow pigment present in the Indian spice turmeric derived from Curcuma longa,associated with curry *** is a well-established natural antioxidant, antitumor and anti-inflammatory agent,in addition,it has... 详细信息

关键词： curcumin curcumin derivatives bioavailability drug delivery system structure-activity relationship

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