Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET

Exploration of novel azole-quinoline hybrids as LdNMT inhibitors using in-silico approach; molecular docking, DFT, molecular dynamics simulations, MMGBSA and ADMET

Leishmania donovani, the causative agent of visceral leishmaniasis (VL), is prevalent in Brazil, East Africa, and India. The treatment options for VL are currently limited and are often associated with adverse effects, highlighting the urgent need for the development of safer and more effective ther...

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Bibliographic Details
Main Authors: Firoj Hassan, Waseem Ahmad Ansari, Sabahat Yasmeen Sheikh, Mohammad Faheem Khan, Tabrez Faruqui, Iqbal Azad, Maqsood A. Siddiqui, Abdulaziz A. Al-Khedhairy, Abdul Rahman Khan, Malik Nasibullah
Format: Article
Language:English
Published: Elsevier 2025-05-01
Series:Results in Chemistry
Subjects:
Leishmania donovani
NMT
Molecular dynamics simulations
DFT
MMGBSA
ADMET
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625002863
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