Appraisals of the Bangladeshi Medicinal Plant Calotropis gigantea Used by Folk Medicine Practitioners in the Management of COVID-19: A Biochemical and Computational Approach

Dutta, Mycal; Nezam, Mohammad; Chowdhury, Subrata; Rakib, Ahmed; Paul, Arkajyoti; Sami, Saad Ahmed; Uddin, Zia; Rana, Md. Sohel; Hossain, Shahadat; Effendi, Yunus; Idroes, Rinaldi; Tallei, Trina Ekawati; Alqahtani, Ali; Emran, Talha Bin

doi:10.3389/fmolb.2021.625391

Cited by 28 publications

(17 citation statements)

References 63 publications

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“…These compounds appeared to bind to the substrate binding site of Mpro, specifically His41–Cys145 catalytic dyad, except for chelidimerine and adlumidine. SARS-CoV-2 Mpro is a cysteine protease (CP) with a catalytic dyad in the active site Cys145/His41, similar to other CPs [ 46 , 47 ]. On the other hand, several researchers have previously reported that amino acid residues on RBD of SARS-CoV-2 that bind to hACE2 are Lys417, Tyr449, Gln493, Gly496, Gln498, Thr500, and Gly502 [ 48 , 49 , 50 , 51 ].…”

Section: Discussionmentioning

confidence: 99%

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

et al. 2021

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The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (Mpro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–Mpro and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.

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Section: Discussionmentioning

confidence: 99%

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

et al. 2021

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“…In Nepal, there were also 60 medicinal plants used ( Khadka et al, 2021 ) and 23 plants in Morroco ( El Alami et al, 2020 ) for potential COVID-19 therapy and Zingiber officinale is one of the common species used. In Bangladesh, phytochemicals extracted from Calotropis gigantea exhibited positive inhibitory effects against the COVID-19 virus ( Dutta et al, 2021 ), as well as the alkaloids and terpenoids isolated from plants of African origin ( Gyebi et al, 2021 ). Curcumin from C. longa also showed promising effects against the virus ( Adhikari et al, 2020 ).…”

Section: Discussionmentioning

confidence: 99%

Ethnobotanical Documentation of Medicinal Plants Used by the Indigenous Panay Bukidnon in Lambunao, Iloilo, Philippines

2022

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The Panay Bukidnon is a group of indigenous peoples living in the interior highlands of Panay Island in Western Visayas, Philippines. Little is known about their ethnobotanical knowledge due to limited written records, and no recent research has been conducted on the medicinal plants they used in ethnomedicine. This study aims to document the medicinal plants used by the indigenous Panay Bukidnon in Lambunao, Iloilo, Panay Island. Semi-structured interviews were conducted with 75 key informants from June 2020 to September 2021 to determine the therapeutic use of medicinal plants in traditional medicine. A total of 131 medicinal plant species distributed in 121 genera and 57 families were used to address 91 diseases in 16 different uses or disease categories. The family Fabaceae was best represented with 13 species, followed by Lamiaceae with nine species and Poaceae with eight species. The leaf was the most frequently used plant part and decoction was the most preferred form of preparation. To evaluate the plant importance, use value (UV), relative frequency citation (RFC), relative important index (RI), informant consensus factor (ICF), and fidelity level (FL) were used. Curcuma longa L. had the highest UV (0.79), Artemisia vulgaris L. had the highest RFC value (0.57), and Annona muricata L. had the highest RI value (0.88). Diseases and symptoms or signs involving the respiratory system and injury, poisoning, and certain other consequences of external causes recorded the highest ICF value (0.80). Blumea balsamifera (L.) DC. and Chromolaena odorata (L.) R.M. King & H. Rob were the most relevant and agreed species for the former and latter disease categories, respectively. C. odorata had the highest FL value (100%) and was the most preferred medicinal plant used for cuts and wounds. The results of this study serve as a medium for preserving cultural heritage, ethnopharmacological bases for further drug research and discovery, and preserving biological diversity.

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“…Computer-aided drug design may represent a potential method for identifying lead compounds to treat SARS-CoV-2, which can result in both rapid and accurate results. A plethora of studies that have applied computational biology techniques have successfully predicted novel lead compounds for combating SARS-CoV-2 in addition to designing in silico epitope-based vaccines against SARS-CoV-2 [ 2 , 5 , 30 , 52 , 53 ]. However, these types of studies continue to require further wet-lab verification to be developed into effective therapeutic strategies for COVID-19.…”

Section: Discussionmentioning

confidence: 99%

Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations

Dutta

Tareq

Rakib

et al. 2021

Biology

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a contemporary coronavirus, has impacted global economic activity and has a high transmission rate. As a result of the virus’s severe medical effects, developing effective vaccinations is vital. Plant-derived metabolites have been discovered as potential SARS-CoV-2 inhibitors. The SARS-CoV-2 main protease (Mpro) is a target for therapeutic research because of its highly conserved protein sequence. Gas chromatography–mass spectrometry (GC-MS) and molecular docking were used to screen 34 compounds identified from Leucas zeylanica for potential inhibitory activity against the SARS-CoV-2 Mpro. In addition, prime molecular mechanics–generalized Born surface area (MM-GBSA) was used to screen the compound dataset using a molecular dynamics simulation. From molecular docking analysis, 26 compounds were capable of interaction with the SARS-CoV-2 Mpro, while three compounds, namely 11-oxa-dispiro[4.0.4.1]undecan-1-ol (−5.755 kcal/mol), azetidin-2-one 3,3-dimethyl-4-(1-aminoethyl) (−5.39 kcal/mol), and lorazepam, 2TMS derivative (−5.246 kcal/mol), exhibited the highest docking scores. These three ligands were assessed by MM-GBSA, which revealed that they bind with the necessary Mpro amino acids in the catalytic groove to cause protein inhibition, including Ser144, Cys145, and His41. The molecular dynamics simulation confirmed the complex rigidity and stability of the docked ligand–Mpro complexes based on the analysis of mean radical variations, root-mean-square fluctuations, solvent-accessible surface area, radius of gyration, and hydrogen bond formation. The study of the postmolecular dynamics confirmation also confirmed that lorazepam, 11-oxa-dispiro[4.0.4.1]undecan-1-ol, and azetidin-2-one-3, 3-dimethyl-4-(1-aminoethyl) interact with similar Mpro binding pockets. The results of our computerized drug design approach may assist in the fight against SARS-CoV-2.

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Appraisals of the Bangladeshi Medicinal Plant Calotropis gigantea Used by Folk Medicine Practitioners in the Management of COVID-19: A Biochemical and Computational Approach

Cited by 28 publications

References 63 publications

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

Ethnobotanical Documentation of Medicinal Plants Used by the Indigenous Panay Bukidnon in Lambunao, Iloilo, Philippines

Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations

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