Preliminary Identification of Hamamelitannin and Rosmarinic Acid as COVID-19 Inhibitors Based on Molecular Docking

Abstract

Background: Recently novel corona virus disease, COVID-19 caused the outbreak situation of global public health. In this pandemic situation, all the people lives of 212 Countries and Territories have been affected due to partial or complete lockdown and also as a result of mandatory isolations or quarantines. This is due to the non-availability of any secure vaccine. Objective: The present study helps us to identify and screen best phytochemicals as potent inhibitors against COVID-19. Methods: In this paper we choose two standard drugs namely hamamelitannin and rosmarinic acid as a probable inhibitor of pandemic COVID-19 receptor as compared to antimalarial drug hydroxychloroquine, anti-viral drug remdesivir and also baricitinib. This study was done by taking into consideration of molecular docking study, performed with Auto Dock 4.0 (AD4.0). All chemical structures were optimized with Avogadro suite by applying MMFF94 force field and also hamamelitannin, rosmarinic acid were optimized using Gaussian G16 suite of UB3LYP/6-311++G(d,p) basis set. Protein-ligand interaction was visualized by PyMOL software. Results and Discussion: This work has provided an insightful understanding of protein-ligand interaction of hamamelitannin and rosmarinic acid showing comparable binding energies than that of clinically applying probable COVID-19 inhibitors hydroxychloroquine (an anti-malarial drug) and remdesivir (an anti-viral drug). Conclusions: We will expect that if its anti-SARS-CoV-2 activity is validated in human clinical trials, these two drugs may be developed as an effective antiviral therapeutics towards infected patients in this outbreak and pandemic situation of COVID-19.

Identification of Secondary Metabolites from Callus Orthosiphon aristatus (Blume) Miq by Thin Layer Chromatography

“…Introduction T he potential of the O. aristatus plant as a medicinal plant has been widely studied, including as diuretics (Arafat et al, 2008), treatment of gastric disorders (Yuniarto et al, 2017), antidiabetic (Mohamed et al, 2011), antihypertensive (Matsubara et al, 1999), hepatoprotective (Yam et al, 2007;Maheswari et al, 2008), antimicrobial (Ho et al, 2010;Hossain et al, 2008), antioxidants (Alshawsh et al, 2012;Akowuah et al, 2004), anti-epilepsy (Kar et al, 2018), memory enhancer (George et al, 2015), treatment of cardiovascular disorders (Abraika et al, 2012), rheumatoid treatment and osteoarthritis (Adawiyah et al, 2018), anticancer (Pauzi et al, 2018;Halim et al, 2017), antiviral (Ripim et al, 2018;Abdelwahed et al, 2020;Li et al, 2020;Sarkar and Das, 2020;Wondmkun and Mohammed, 2020;Lin et al, 2019;Hsieh et al, 2020;Faramayuda et al, 2021b) and immunomodulatory (Harun et al, 2015;Woottisin et al, 2011;Friedman, 2015;Kim et al, 2008;Takano et al, 2004;Sanbongi et al, 2004;Youn et al, 2003). The pharmacological activity of O. aristatus is inseparable from its main compounds, namely rosmarinic acid, sinensetin, and eupatorin (Guo et al, 2019).…”

Isolasi Sinensetin dari Kumis Kucing (Orthosiphon aristatus Blume miq.) Varietas Putih

“…Pada masa pandemi Covid-19 penemuan senyawa atau tanaman obat tradisional yang berpotensi sebagai antivirus dan imunomodulator terus dilakukan dan berdasarkan hasil penelitian senyawa yang terkandung dalam tanaman kumis kucing berpotensi sebagai inhibitor Covid-19 (Sarkar & Das ;Rowaiye et al, 2020;Sekiou et al, 2020;Adem et al, 2020;Dahab et al, 2020;Narkhede et al, 2020;Sharma & Kaur, 2020;Faramayuda et al, 2021), antiherpetik (Ikeda et al, 2011;Medini et al, 2016;Astani et al, 2011;Astani & Schnitzler, 2014;Bourne et al, 1999;Benencia & Courreges, 2000;Sharifi-Rad et al, 2018), anti-human immunodeficiency virus (HIV) (Lin et al, 1999;McDougall et al, 1998;Zhang et al, 2014;Mengoni et al, 2002;Kashiwada et al, 1998;Xu et al, 1996), anti hepatitis (Haid et al, 2012;Duan et al, 2016;Kong et al, 2013;Chang et al, 2016) dan imunomodulator (Harun et al, 2015;Woottisin et al, 2011;Friedman, 2015;Kim et al, 2008;Takano et al, 2004;Sanbongi et al, 2004;Youn et al, 2003).…”

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“…In an in silico (molecular docking) study, rosmarinic acid as a COVID-19 inhibitor using Auto Dock 4.0 (AD4.0) showed promising results, where protein and ligand interactions produced binding energy equivalent to COVID-19 inhibitors hydroxychloroquine and 32 Another In-silico study report states that rosmarinic acid has an excellent binding affinity for the 6LU7 and 6Y2E proteases. 33,73 6LU7 and 6Y2E are the Main Protease Proteins (MPP) structures of SARS-Cov-2.…”

“…89 Tanshinone ⅡA inhibits Tat-induced Transactivation of LTR HIV-1 depending on the AMPK-Nampt pathway so that it can be developed into a new anti-HIV agent, 90 oleanolic acid inhibits HIV-1 replication by inhibiting HIV-1 protease activity in vitro, 91,92 and maslinic acid has potent inhibitory activity against HIV-1 proteases. 93 Ladanein Anti-HCV hepatitis C virus (HCV) activity 83 Sinensetin -Treatment of influenza disease with excessive inflammation 31 -Inhibitors of SARS-CoV-2 Guanine-N7 Methyltransferase (in silico study) 77 Cirsimaritin -Inhibitors of COVID-19 main protease (in silico study) 78 -Anti-influenza virus 95 Phenolic Acid 96,43,97,98 Rhamnazin Anti-HCV hepatitis C virus (HCV) activity 99 Rosmarinic acid -Anti enterovirus 71 (EV71) 29,30 -Potential inhibitor of COVID-19 (in silico study) 32,33,73 -Reduces the mortality of mice infected with the Japanese encephalitis virus (JEV) 34 -Inhibit hepatitis B virus replication 36 Caffeic acid -Anti-herpes simplex virus type 1 54 -Inhibition influenza A virus multiplication in vitro 67…”

“…29,30 Sinensetin has the potential as a drug for influenza H1N1 virus infection. 31 Based on an in-silico study, rosmarinic acid is a potent inhibitor of COVID-19; 32,33 rosmarinic acid reduces the mortality of mice infected with the Japanese encephalitis virus (JEV), 34 Water extract of the leaves, flowers, and all the plants in addition to the root of the O. aristatus (0.39 mg/mL) had antiviral activity with a 100% reduction in herpes simplex virus type 1 (HSV-1) plaque, 1 O. aristatus can be developed as an antiherpetic. 35 Rosmarinic acid can inhibit hepatitis B virus replication.…”