Theoretical and Molecular Investigation of Bioactive Compounds as Potential Inhibitors of Plasmodium falciparum

Computational results predict that Compound 2 (Celastrol) exhibits stronger interactions with the target protein compared to the other two compounds. Its higher reactivity is further supported by a narrower HOMO-LUMO gap and molecular electrostatic potential (MEP) maps.

Authors

Hani Alothaid (ORCID: https://orcid.org/0000-0003-0132-558X)

Institutions

Al Baha University (SA)

Publication Details

Journal: Journal of Vector Borne Diseases
Published: 2025-06-16
DOI: https://doi.org/10.4103/jvbd.jvbd_36_25
Primary Topic: Computational Drug Discovery Methods
Type: article
Field-Weighted Citation Impact: 0.00

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article

Theoretical and Molecular Investigation of Bioactive Compounds as Potential Inhibitors of Plasmodium falciparum

Hani Alothaid

Jun 16, 2025

Journal of Vector Borne Diseases

Computational Drug Discovery Methods

article

Theoretical and Molecular Investigation of Bioactive Compounds as Potential Inhibitors of Plasmodium falciparum

Hani Alothaid

June 16, 2025article en

Abstract

Journal of Vector Borne Diseases

Al Baha University (SA)

Good health and well-being

Openalex Percentile: Top 85%

Computational Drug Discovery Methods

DOI Open Access PDF OpenAlex

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