In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

Abstract

Background Coronavirus disease 2019 (COVID-19) is caused by infection with severe acute respiratory syndrome coronavirus 2. COVID-19 has devastating effects on people in all countries and getting worse. We aim to investigate an in-silico docking analysis of phytochemical compounds from medicinal plants that used to combat inhibition of the COVID-19 pathway. There are several phytochemicals in medicinal plants, however, the mechanism of bioactive compounds remains unclear. These results are obtained from in silico research provide further information to support the inhibition of several phytochemicals. Methods Molecular docking used to determine the best potential COVID-19 M pro inhibitor from several bioactive compounds in Moringa oleifera, Allium cepa, Cocos nucifera, Psidium guajava, and Eucalyptus globulus. Molecular docking was conducted and scored by comparison with standard drugs remdesivir. ADME properties of selected ligands were evaluated using the Lipinski Rule. The interaction mechanism of the most recommended compound predicted using the STITCH database. Results There was no recommended compound in Moringa oleifera as a potential inhibitor for COVID-19. Oleanolic acid in Allium cepa, α-tocotrienol in Cocos nucifera, asiatic acid in Psidium guajava and culinoside in Eucalyptus globulus were the most recommended compound in each medicinal plant. Oleanolic acid was reported to exhibit anti-COVID-19 activity with binding energy was − 9.20 kcal/mol. This score was better than remdesivir as standard drug. Oleanolic acid interacted through the hydrogen bond with HIS41, THR25, CYS44, GLU166. Oleanolic acid binding with CASP-3, CASP-9, and XIAP signaling pathway. Conclusions Oleanolic acid in Allium cepa found as a potential inhibitor of COVID-19 M-pro that should be examined in future studies. These results suggest that oleanolic acid may be useful in COVID-19 treatment.

Anti–SARS-CoV-2 Natural Products as Potentially Therapeutic Agents

“…Similarly, phytochemicals such as Allium cepa L. oleanolic acids, Cocos nucifera L. α-tocotrienols, Psidium guajava L. asiatic acids, and Eucalyptus globulus culinosides exhibit anti-SARS-CoV-2 activity in molecular dynamic docking analysis. Oleanolic acid specifically binds to the Mpro enzyme (Fitriani et al, 2020).…”

Targeting Neurological Manifestations of Coronaviruses by Candidate Phytochemicals: A Mechanistic Approach

“…Considering the crucial role of inflammation in the neuropathogenesis of COVID-19, phytochemicals with neuronal anti-inflammatory effects could pave the road in combating related neuronal manifestations. Recent reports also have declared the critical role of phytochemicals in health care through their antiviral ( Fitriani et al, 2020 ) and the inhibition of neuroinflammatory-interconnected pathways ( Abbaszadeh et al, 2020 ). Phytochemicals with potential antioxidant and anti-inflammatory effects (e.g., carotenoids and polyphenols) interact with major transcription factors such as Nrf2 and NF-κB ( Iddir et al, 2020 ).…”

“…Recently, a new strain of coronaviruses, namely SARS-CoV-2 has been found, belonging to a distinct class of beta coronaviruses ( Divani et al, 2020 ). SARS-CoV-2 made a deadly disease, termed coronavirus disease 2019 (COVID-19) with devastating manifestation all over the world ( Fitriani et al, 2020 ; Nemoto et al, 2020 ). The large and positive sense RNA genome with a size of 27–32 kb, as well as an envelope with spike (S1 and S2)/conjugated proteins ( Holmes and Lai, 1996 ; Davidson et al, 2020 ) are associated with COVID-19 symptoms over a period of 2–14 days.…”

Promising Plant-Based Bioactive Natural Products in Combating SARS-CoV2 Novel Corona (COVID-19) Virus Infection

“…The underground stem called the bulb has lot of store of various phytochemicals like various types of polyphenols and flavonoids. Fitriani et al [34] in their study using molecular docking techniques showed the highest binding energy of the pentacyclic triterpenoid oleanolic acid found in the onions with the SARS-CoV 2 Main protease (Mpro) via hydrogen bonding. Though further works need to be done but this study undoubtedly provides evidence for onion based phytochemicals to be a successful candidate for COVID-19 treatment.…”