Computational approach: 3D-QSAR, molecular docking, molecular dynamics simulation investigations, drug- like-ness, and DFT score evaluation of a potential novel and retrosynthesis of some TR-H derivatives as Streptococcus pneumoniae drug.

BELAIDI Mustapha, Physical Chemistry Department, Chemistry Faculty, University of Sciences and Technologies of Oran (USTO), Laboratory of Process Engineering and Environment (LIPE), BP 1503 Oran 31000, City: Oran, Algeria
TCHOUAR Noureddine, Physical Chemistry Department, Chemistry Faculty, University of Sciences and Technologies of Oran (USTO), Laboratory of Process Engineering and Environment (LIPE), BP 1503 Oran 31000, City: Oran, Algeria
DJELILATE Mohammed, Department of Biology, Faculty of Sciences, University of Oran1, Laboratory of Applied Microbiology, BP 16, Es-senia, 31100, Oran, Algeria
Saleh Bufarwa, Chemistry Department, Omar Al-Mukhtar, University, El-Beida, City: El-Beida, Libya
Dalal K. Thbayh, Institute of Chemistry, University of Miskolc, 3515 Miskolc-Egyetemváros, HungaryFollow

Abstract

Streptococcus pneumoniae is the main source of hospital-acquired pneumonia and meningococcal pneumonia in children, adults, and the elderly, especially the immunocompromised. Recently, it has attracted the attention of many research studies around the world as a potential target for remediation. TR-H are considered SP antibacterial agents, as they can inhibit. To describe their mode of action and to identify new antibacterial drugs against Streptococcus pneumoniae exhibiting the TR-H scaffold, the present work included 3D-QSAR, in- silico pharmacokinetic evaluation and molecular simulation modelling of TR-H. Using an atom-based method for quantitative structure-activity relationship (QSAR) study, a comprehensive 3D-QSAR model was developed using advantageous statistical parameters; the data exhibits a strong correlation, reflected in an R² value of 0.9826. The cross-validation score is 0.9667, accompanied by an F-value of 72.7. The model's predictive capabilities were validated through a series of external evaluations and tests. Furthermore, the active compounds underwent a thorough evaluation of their ADMET characteristics and drug similarities, yielding favourable outcomes. In addition, molecular docking studies demonstrated the optimal interactions between these inhibitors and their target receptor. Furthermore, the stability of compounds 5u3 and 5u is confirmed by molecular dynamics simulation for 100 ns. This research contributes to the design of new antibacterial compounds and highlights the importance of computational methods in accelerating the development of therapeutic agents, particularly in controlling infectious diseases

Recommended Citation

Mustapha, BELAIDI; Noureddine, TCHOUAR; Mohammed, DJELILATE; Bufarwa, Saleh; and Thbayh, Dalal K. (2025) "Computational approach: 3D-QSAR, molecular docking, molecular dynamics simulation investigations, drug- like-ness, and DFT score evaluation of a potential novel and retrosynthesis of some TR-H derivatives as Streptococcus pneumoniae drug.," Karbala International Journal of Modern Science: Vol. 11 : Iss. 2 , Article 9.
Available at: https://doi.org/10.33640/2405-609X.3406