Abstract
In October 2020, the SARS-CoV-2 B.1.617 lineage was discovered in India. It has since become a prominent variant in several Indian regions and 156 countries, including the United States of America. The lineage B.1.617.2 is termed the delta variant, harboring diverse spike mutations in the N-terminal domain (NTD) and the receptor-binding domain (RBD), which may heighten its immune evasion potentiality and cause it to be more transmissible than other variants. As a result, it has sparked substantial scientific investigation into the development of effective vaccinations and anti-viral drugs. Several efforts have been made to examine ancient medicinal herbs known for their health benefits and immune-boosting action against SARS-CoV-2, including repurposing existing FDA-approved anti-viral drugs. No efficient anti-viral drugs are available against the SARS-CoV-2 Indian delta variant B.1.617.2. In this study, efforts were made to shed light on the potential of 603 phytocompounds from 22 plant species to inhibit the Indian delta variant B.1.617.2. We also compared these compounds with the standard drug ceftriaxone, which was already suggested as a beneficial drug in COVID-19 treatment; these compounds were compared with other FDA-approved drugs: remdesivir, chloroquine, hydroxy-chloroquine, lopinavir, and ritonavir. From the analysis, the identified phytocompounds acteoside (−7.3 kcal/mol) and verbascoside (−7.1 kcal/mol), from the plants Clerodendrum serratum and Houttuynia cordata, evidenced a strong inhibitory effect against the mutated NTD (MT-NTD). In addition, the phytocompounds kanzonol V (−6.8 kcal/mol), progeldanamycin (−6.4 kcal/mol), and rhodoxanthin (−7.5 kcal/mol), from the plant Houttuynia cordata, manifested significant prohibition against RBD. Nevertheless, the standard drug, ceftriaxone, signals less inhibitory effect against MT-NTD and RBD with binding affinities of −6.3 kcal/mol and −6.5 kcal/mol, respectively. In this study, we also emphasized the pharmacological properties of the plants, which contain the screened phytocompounds. Our research could be used as a lead for future drug design to develop anti-viral drugs, as well as for preening the Siddha formulation to control the Indian delta variant B.1.617.2 and other future SARS-CoV-2 variants.
Highlights
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) first emerged in December 2019 and has since spread to over 221 nations, leading the continuing outbreak to be declared a worldwide medical emergency [1,2]
The phytocompounds from the Siddha classical formulations Kabasura kudineer choornam (15 ingredients of herbs Zingiber officinale (Z. officinale), Piper longum (P. longum), S. aromaticum, Tragia involucrate Linn. (T. involucrate L.), Anacyclus pyrethrum (A. pyrethrum), Hygrophilla auriculata (H. auriculata), Terminalia chebula (T. chebula), Adathoda vasica (A. vasica), Coleus amboinicus (C. amboinicus), Saussurea lappa (S. lappa), Tinospora cordifolia (T. cordifolia), Clerodendrum serratum (C. serratum), Andrographis paniculate (A. paniculata), Sida acuta (S. acuta), Cyperus rotundus (C. rotundus) [85,86]), H. cordata, S. aromaticum, Citrus spp., N. sativa, O. basilicum, P. nigrum Linn, and M. speciosa Korthi were subjected to an evaluation of their interactions with the S-protein of the Indian delta variant B.1.617.2
According to the current investigation, the formulations and phytocompounds examined in this study showed considerably greater binding efficacy against the MT-N-terminal domain (NTD) and receptor-binding domain (RBD) in the S-Protein of the Indian delta variant B.1.617.2
Summary
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) first emerged in December 2019 and has since spread to over 221 nations, leading the continuing outbreak to be declared a worldwide medical emergency [1,2]. As of 17 December 2021, there have been more than 271.96 million confirmed cases and about 5.33 million deaths reported across almost 200 countries [3]. During COVID-19 outbreaks, significant numbers of possible SARS-CoV-2 treatments were postulated, such as inhibiting viral RNA synthesis, limiting virus replication, obstructing viral adherence to human cell surface receptors and reducing the virus’s auto-assembly mechanism, all of which are the most effective anti-coronaviral methods [4–7]. The World Health Organization (WHO) instituted the SOLIDARITY study to investigate the four most viable COVID-19 treatment methods: remdesivir, chloroquine and hydroxy-chloroquine, lopinavir plus ritonavir, as well as lopinavir plus ritonavir and interferon-β [3]. It is crucial to note that each of these four
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