ArticlePeerJ2021
A molecular dynamics simulation study of the ACE2 receptor with screened natural inhibitors to identify novel drug candidate against COVID-19.
Article in PeerJ, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 48 citations in OpenAlex.
- The Anti-leukemic Activities of Campesterol and Α-Tocopherol Against BCL-2 Target through Computational Drug Design Approaches.Current topics in medicinal chemistry · 2025Article
- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
- Identification of potential inhibitor against Leishmania donovani mitochondrial DNA primase through in-silico and in vitro drug repurposing approaches.Scientific reports · 2024Article
- Nigella sativa and its chemical constituents: pre-clinical and clinical evidence for their potential anti-SARS-CoV-2 effects.Inflammopharmacology · 2024Review
- Implications of SARS-CoV-2 spike protein interactions with Zn-bound form of ACE2: a computational structural study.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2023Article
- Anti-Cancer Agent: The Labdane Diterpenoid-Andrographolide.Plants (Basel, Switzerland) · 2023Review
- Bioinformatics analysis and consistency verification of a novel tuberculosis vaccine candidate HP13138PB.Frontiers in immunology · 2023Article
- Using CADD tools to inhibit the overexpressed genes FAP, FN1, and MMP1 by repurposing ginsenoside C and Rg1 as a treatment for oral cancer.Frontiers in molecular biosciences · 2023Article
- In Vitro and In Silico Studies for the Identification of Potent Metabolites of Some High-Altitude Medicinal Plants from Nepal Inhibiting SARS-CoV-2 Spike Protein.Molecules (Basel, Switzerland) · 2022Article
- In Silico Approach for the Evaluation of the Potential Antiviral Activity of Extra Virgin Olive Oil (EVOO) Bioactive Constituents Oleuropein and Oleocanthal on Spike Therapeutic Drug Target of SARS-CoV-2.Molecules (Basel, Switzerland) · 2022Article
- Study of Novel Peptides for Antimicrobial Protection in Solution and on Cotton Fabric.Molecules (Basel, Switzerland) · 2022Article
- A Comprehensive Review ofMolecules (Basel, Switzerland) · 2022Review
- Potential Therapeutic Candidates againstInternational journal of environmental research and public health · 2022Article
- Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2.Computational and structural biotechnology journal · 2022Review
- Andrographolide: A Herbal-Chemosynthetic Approach for Enhancing Immunity, Combating Viral Infections, and Its Implication on Human Health.Molecules (Basel, Switzerland) · 2021Review
- Synthesis of New Modified with Rhodamine B Peptides for Antiviral Protection of Textile Materials.Molecules (Basel, Switzerland) · 2021Article
- Whey-Derived Peptides at the Heart of the COVID-19 Pandemic.International journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
BACKGROUND &
objectivesThe massive outbreak of Novel Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) has turned out to be a serious global health issue worldwide. Currently, no drugs or vaccines are available for the treatment of COVID-19. The current computational study was attempted to identify a novel therapeutic inhibitor against novel SARS-CoV-2 using in silico drug discovery pipeline.
methodsIn the present study, the human angiotensin-converting enzyme 2 (ACE2) receptor was the target for the designing of drugs against the deadly virus. The 3D structure of the receptor was modeled & validated using a Swiss-model, Procheck & Errat server. A molecular docking study was performed between a group of natural & synthetic compounds having proven anti-viral activity with ACE2 receptor using Autodock tool 1.5.6. The molecular dynamics simulation study was performed using Desmond
resultsBased on the lowest binding energy, confirmation, and H-bond interaction, cinnamic acid (-5.20 kcal/mol), thymoquinone (-4.71 kcal/mol), and andrographolide (Kalmegh) (-4.00 kcal/mol) were screened out showing strong binding affinity to the active site of ACE2 receptor. MD simulations suggest that cinnamic acid, thymoquinone, and andrographolide (Kalmegh) could efficiently activate the biological pathway without changing the conformation in the binding site of the ACE2 receptor. The bioactivity and drug-likeness properties of compounds show their better pharmacological property and safer to use. INTERPRETATION &
conclusionsThe study concludes the high potential of cinnamic acid, thymoquinone, and andrographolide against the SARS-CoV-2 ACE2 receptor protein. Thus, the molecular docking and MD simulation study will aid in understanding the molecular interaction between ligand and receptor binding site, thereby leading to novel therapeutic intervention.
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