Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study

Gowrishankar, Shanmugaraj; Muthumanickam, Sankar; Kamaladevi, Arumugam; Karthika, Chandrasekar; Jothi, R. Anandha; Boomi, Pandi; Maniazhagu, Dharuman; Pandian, Shunmugiah Karutha

doi:10.1016/j.fct.2020.111966

Cited by 52 publications

(41 citation statements)

References 50 publications

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“…Similarly, in an earlier report by Singh et al (2017), they denoted the speedy improvement of patients infected with common cold viral infection upon neti treatment along with vitamins as well as minerals (Amini et al, 2017;Singh et al, 2017). In an earlier study by our group, we have demonstrated the promising effects of phytochemicals from traditional Indian herbal steam inhalation therapy against COVID-19 through an in silico approach (Gowrishankar et al, 2021). Therefore, it is anticipated that phytochemicals might possibly set forth an initial developmental step for combinatorial naturopathic therapy either as an antiviral agent or as an immune booster in order to effectively manage COVID-19.…”

Section: Resultssupporting

confidence: 58%

“…As traced to antique Indian traditional medicinal system, the consumption of plant and plant-derived natural products has shown efficient therapeutic effects against various health ailments (Alagu Lakshmi et al, 2020;Muthuramalingam et al, 2020;Vellingiri et al, 2020;Gowrishankar et al, 2021). Notably, consumption of herbal plants has been a well-recognized home remedy for common cold (Alagu Lakshmi et al, 2020;Muthuramalingam et al, 2020;Vellingiri et al, 2020;Gowrishankar et al, 2021). Against common cold, a wide spectrum of herbs with proven medicinal benefits have been used in the traditional home remedy that reinforce the immune system (Lin et al, 2014;Wang and Liu 2014;Ganjhu et al, 2015).…”

Section: Introductionmentioning

confidence: 99%

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Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study

Muthumanickam

Kamaladevi

Pandi

et al. 2021

Front. Mol. Biosci.

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SARS-CoV-2, an etiological agent of COVID-19, has been the reason for the unexpected global pandemic, causing severe mortality and imposing devastative effects on public health. Despite extensive research work put forward by scientist around globe, so far, no suitable drug or vaccine (safe, affordable, and efficacious) has been identified to treat SARS-CoV-2. As an alternative way of improvising the COVID-19 treatment strategy, that is, strengthening of host immune system, a great deal of attention has been given to phytocompounds from medicinal herbs worldwide. In a similar fashion, the present study deliberately focuses on the phytochemicals of three Indian herbal medicinal plants viz., Mentha arvensis, Coriandrum sativum, and Ocimum sanctum for their efficacy to target well-recognized viral receptor protein through molecular docking and dynamic analyses. Nucleocapsid phosphoprotein (N) of SARS-CoV-2, being a pivotal player in replication, transcription, and viral genome assembly, has been recognized as one of the most attractive viral receptor protein targets for controlling the viral multiplication in the host. Out of 127 phytochemicals screened, nine (linarin, eudesmol, cadinene, geranyl acetate, alpha-thujene, germacrene A, kaempferol-3-O-glucuronide, kaempferide, and baicalin) were found to be phenomenal in terms of exhibiting high binding affinity toward the catalytic pocket of target N-protein. Further, the ADMET prediction analysis unveiled the non-tumorigenic, noncarcinogenic, nontoxic, non-mutagenic, and nonreproductive nature of the identified bioactive molecules. Furthermore, the data of molecular dynamic simulation validated the conformational and dynamic stability of the docked complexes. Concomitantly, the data of the present study validated the anti-COVID efficacy of the bioactives from selected medicinal plants of Indian origin.

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Section: Resultssupporting

confidence: 58%

Section: Introductionmentioning

confidence: 99%

Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study

Muthumanickam

Kamaladevi

Pandi

et al. 2021

Front. Mol. Biosci.

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“…performed docking-based virtual screening from a library of 1764 antiviral drugs against SARS-CoV-2 NSP12 (RNA polymerase) and identified five compounds, viz., paritaprevir, glecaprevir, velpatasvir, remdesivir, and ribavirin which exhibited high-binding affinity with the drug target [161]. Gowrishankar et al (2021) screened a total of 57 phytochemicals from three most commonly used Indian herbs (Justicia adhatoda, Eucalyptus globulus, and Vitex negundo) used in "steam inhalation therapy" against four structural protein targets of SARS-CoV-2 viz. 3CL pro , ACE2, spike glycoprotein, and RdRp using molecular docking approach, and the best five lead molecules identified were apigenin-o-7-glucuronide, ellagic acid, eudesmol, viridiflorene, vasicolinone, and anisotine [162].…”

Section: Case Study Of Covid-19mentioning

confidence: 99%

“…Gowrishankar et al (2021) screened a total of 57 phytochemicals from three most commonly used Indian herbs (Justicia adhatoda, Eucalyptus globulus, and Vitex negundo) used in "steam inhalation therapy" against four structural protein targets of SARS-CoV-2 viz. 3CL pro , ACE2, spike glycoprotein, and RdRp using molecular docking approach, and the best five lead molecules identified were apigenin-o-7-glucuronide, ellagic acid, eudesmol, viridiflorene, vasicolinone, and anisotine [162]. explored the potentialities of eighteen repurposed drugs in clinical development against SARS-CoV-2 M pro using combined molecular docking and molecular dynamic (MD) techniques and identified TMC-310911 and ritonavir as promising drugs for the treatment of COVID-19 [163].…”

Section: Case Study Of Covid-19mentioning

confidence: 99%

An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

Gurung

Ali

Lee

et al. 2021

BioMed Research International

145

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The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.

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“…This strategy is currently employed in drug discovery research ( Wang, 2020 ). Recently, we have reported on the promising phytocompounds identified from different plant sources through the computational approaches for the treatment of COVID-19 ( Gowrishankar et al, 2021 ). In the drug discovery process with the help of a computational approach, the selection of structural proteins is one of the major tasks.…”

Section: Introductionmentioning

confidence: 99%

In silico Screening of Natural Phytocompounds Towards Identification of Potential Lead Compounds to Treat COVID-19

Muthumanickam

Ramachandran

Boomi

et al. 2021

Front. Mol. Biosci.

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COVID-19 is one of the members of the coronavirus family that can easily assail humans. As of now, 10 million people are infected and above two million people have died from COVID-19 globally. Over the past year, several researchers have made essential advances in discovering potential drugs. Up to now, no efficient drugs are available on the market. The present study aims to identify the potent phytocompounds from different medicinal plants (Zingiber officinale, Cuminum cyminum, Piper nigrum, Curcuma longa, and Allium sativum). In total, 227 phytocompounds were identified and screened against the proteins S-ACE2 and Mpro through structure-based virtual screening approaches. Based on the binding affinity score, 30 active phytocompounds were selected. Amongst, the binding affinity for beta-sitosterol and beta-elemene against S-ACE2 showed −12.0 and −10.9 kcal/mol, respectively. Meanwhile, the binding affinity for beta-sitosterol and beta-chlorogenin against Mpro was found to be −9.7 and −8.4 kcal/mol, respectively. Further, the selected compounds proceeded with molecular dynamics simulation, prime MM-GBSA analysis, and ADME/T property checks to understand the stability, interaction, conformational changes, binding free energy, and pharmaceutical relevant parameters. Moreover, the hotspot residues such as Lys31 and Lys353 for S-ACE2 and catalytic dyad His41 and Cys145 for Mpro were actively involved in the inhibition of viral entry. From the in silico analyses, we anticipate that this work could be valuable to ongoing novel drug discovery with potential treatment for COVID-19.

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Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study

Cited by 52 publications

References 50 publications

Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study

Indian Ethnomedicinal Phytochemicals as Promising Inhibitors of RNA-Binding Domain of SARS-CoV-2 Nucleocapsid Phosphoprotein: An In Silico Study

An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19

In silico Screening of Natural Phytocompounds Towards Identification of Potential Lead Compounds to Treat COVID-19

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