Home | Articles
Published on:September 2023
Indian Journal of Pharmaceutical Education and Research, 2023; 57(4):1029-1036.
Original Article | doi:10.5530/ijper.57.4.124

Identifying Potential Drug Candidates against Plasmodium falciparum (Isolate 3D7) through Targeting ADP-dependent DNA Helicase RecQ: An in silico Approach

Authors and affiliation (s):

Marya Ahsan1,*, Ayaz Khurram Mallick2

1Department of Pharmacology, College of Medicine, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, SAUDI ARABIA.

2Department of Clinical Biochemistry, College of Medicine, King Khalid University, Abha, SAUDI ARABIA.


Background: The malarial scenario has significantly varied in the past few decades; whether it is funding or the range of sophisticated life-saving tools that have been improved, the disease burden has reduced, and even a few nations are on the verge of their elimination. Despite these, drug resistance is the major hurdle in the fight against malaria. Aim: Identifying new drug candidates with negligible toxicity are imperative to overcome the existing problem. The proposed study aims to identify new potential lead molecules via targeting the ADP-dependent DNA helicase RecQ of Plasmodium falciparum (isolate 3D7) using Target-Based Virtual Screening (TBVS), molecular docking, and dynamics simulations. Materials and Methods: Ligand molecules were retrieved from a comprehensive digital library of the MCULE database having millions of investigational compounds. Pfizer’s rule of five and the number of halogen atoms (3-5) were considered the basic primary filters of TBVS. The AutoDockVina (ADV) and GROningenMAchine for Chemical Simulations software were used to assess the molecular interactions and stability of protein-ligand complexes, respectively. Results: The primary filters of the TBVS work-pipeline depicted 2,597,040 chemical hits from over a hundred million small molecules. The toxicity tool sifted twenty-one molecules whose HIA and BBB permeation were evaluated through the Egan-Egg model. Five ligand hits were shortlisted with zero violation of drug-likeness and contain three or more hydrogen bonds. ADME, docking, and MD parameters depicted a molecule MCULE-1255186442-0-1 as a promising drug candidate. Conclusion: Druggable properties of identified ligands are inferred purely from the in silico experiments, so before its therapeutic implications, wet-lab validations are imperative.

Keywords: Malaria, Plasmodium falciparum, DNA helicase, PfWrn, Docking, MD simulation.



Impact Factor

IJPER - An Official Publication of Association of Pharmaceutical Teachers of India is pleased to announce continued growth in the Latest Release of Journal Citation Reports (source: Web of Science Data).


Impact Factor® as reported in the 2023 Journal Citation Reports® (Clarivate Analytics, 2023): 0.8

The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.


IJPER uses reference linking service using Digital Object Identifiers (DOI) by Crossref. Articles from the year 2013 are being assigned DOIs for its permanent URLs