An in-vitro and in-silico approaches in exploring the molecular contact of COVID-19 antiviral drug molnupiravir with human serum albumin: effect of binding on protein structure.

Mekala Prabhavathi, Bijaya Ketan Sahoo, Anna Tanuja Safala Bodapati, Bethala Samuel Raju

Abstract read

In one paragraph

Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0cells of the map it votes in

0citing 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

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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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

4 authors.

Mekala PrabhavathiDepartment of Chemistry, GITAM School of Science, GITAM Deemed to be University, Hyderabad Campus, 502329, India.

Bijaya Ketan SahooDepartment of Chemistry, GITAM School of Science, GITAM Deemed to be University, Hyderabad Campus, 502329, India. bsahoo@gitam.edu.

Anna Tanuja Safala BodapatiChemistry Division, BS&H Department, BVRIT HYDERABAD, College of Engineering for Women, Hyderabad, 500090, India.

Bethala Samuel RajuDepartment of Chemistry, IIT Bombay, Mumbai, Maharashtra, 400001, India.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Protein structure and function are an important aspect in cellular organisms. The function of protein depends on its structural integrity. Changes in its structure may affect to its function leading to disease states. Therefore, understanding the structural integrity of protein both in its free and bound states are very important in medicinal chemistry and biophysical aspects of drug-protein interactions. The COVID-19 antiviral drug molnupiravir (MPV) was used for treatment of COVID-19 illness. The effect of MPV on secondary structure of human serum albumin (HSA) has been investigated from a biophysical perceptive using experimental and docking methods based on binding models. Binding strength of MPV with HSA was 10

Indexed as

Antiviral AgentsCOVID-19 Drug TreatmentCytidineHydroxylaminesSerum Albumin, HumanBinding SitesCOVID-19HumansHydrogen BondingMolecular Docking SimulationProlineProtein BindingProtein Structure, SecondarySARS-CoV-2ThermodynamicsAntiviral AgentsCytidineHydroxylaminesmolnupiravirProlineSerum Albumin, HumanHuman serum albuminMolecular dockingMolnupiravirSecondary structureThermodynamic parameters

Identifiers

PMID40549074

DOI10.1007/s10822-025-00612-5

What Socratic holds

Textmetadata

Read underepoch 390

Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.