Evidence map›Paper›PMID 39177861›Full record

ArticleMolecular biotechnology2025

In Silico Analysis of Calotropis procera-Derived Phytochemicals Targeting 3CL Proteoase of SARS-CoV-2.

Tayyaba Shafique, Mohsin Javed, Muhammad Ali, Shahid Iqbal, Muhammad Faizan, Ammar Zidan, Ali Bahadur, Sajid Mahmood, Fadi Jaber, Khalid M Alotaibi and 1 more

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Article in Molecular biotechnology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

11 authors.

Tayyaba ShafiqueDepartment of Chemistry, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.
Mohsin JavedDepartment of Chemistry, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.
Muhammad AliDepartment of Biochemistry, School of Sciences, University of Management and Technology, Lahore, 54770, Pakistan.
Shahid IqbalNottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China, Ningbo, 315100, China. shahidiqbal@hzu.edu.cn.ORCID http://orcid.org/0000-0003-3866-3216
Muhammad FaizanDepartment of Chemical and Material Engineering, Chang Gung University, Taoyuan, Taiwan.
Ammar ZidanBiomedical Engineering Department, College of Engineering and Technologies, Al-Mustaqbal University, 51001, Babylon, Iraq.
Ali BahadurNanomaterials Research Center, Department of Chemistry, College of Science, Mathematics, and Technology, Wenzhou-Kean University, Wenzhou, 325060, Zhejiang Province, China. abahadur@wku.edu.cn.
Sajid MahmoodNottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China, Ningbo, 315100, China. sajidmahmood1987@yahoo.com.
Fadi JaberDepartment of Biomedical Engineering, Ajman University, Ajman, UAE.
Khalid M AlotaibiDepartment of Chemistry, College of Science, King Saud University, PO Box 2455, 11541, Riyadh, Saudi Arabia.
Matar AlshalwiDepartment of Chemistry, College of Science, King Saud University, PO Box 2455, 11541, Riyadh, Saudi Arabia.

Funding

King Saud University RSP2024R242
6 · The paper itself

Abstract

The coronavirus known as SARS-CoV-2 has enveloped virions with single-stranded positive-sense RNA genome. It infects mammals, including humans, via the respiratory tract. The non-structural protein of coronavirus, main protease (3CLp) is a key enzyme in the disease's progression. This study aimed to screen phytochemicals derived from Calotropis Procera as potential drugs against 3CLp. Through database search, 50 phytochemicals were identified in the Calotropis sp. To evaluate the possible drug-like properties of these phytochemicals, the studies like, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) analysis, molecular docking and density functional theory (DFT) were performed. Furthermore, GC-MS was performed using water and ethanolic extracts from the plant leaves. The ADMET analysis and docking results showed 11 phytochemicals as probable drug candidates against 3CLp of SARS-CoV-2. All these phytochemicals showed ≥ - 4.3 kcal/mol binding affinity, similar to previously reported inhibitors. Furthermore, based on band energy gap, EHOMO, ELUMO, and DFT analyses, it was shown that these phytochemicals had a significant level of reactivity necessary for the interaction. Among all, the phytochemicals uscharin, voruscharin, frugoside, coroglaucigenin, and benzoylisolineolone may be considered the top 5 drug-like candidates against 3CLp. Furthermore, the selected phytochemicals may be employed for in vitro and in vivo studies for the advancement of a probable drug alongside SARS-CoV-2.

Indexed as

Antiviral AgentsCalotropisCoronavirus 3C ProteasesCOVID-19 Drug TreatmentPhytochemicalsSARS-CoV-2Computer SimulationCOVID-19HumansMolecular Docking SimulationPlant ExtractsPlant Leaves3C-like proteinase, SARS-CoV-2Antiviral AgentsCoronavirus 3C ProteasesPhytochemicalsPlant ExtractsADMETAntivirusCOVID-19DFTMedicinal plantsMolecular docking

Identifiers

PMID39177861

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