Recommanded Product: 99-04-7. In 2021 BIOORG CHEM published article about LEISHMANIA; INFECTION; DOCKING in [Khatoon, Saira; Hameed, Shahid; Naseer, Muhammad Moazzam] Quaid I Azam Univ, Dept Chem, Islamabad 45320, Pakistan; [Aroosh, Aiman; Islam, Arshad; Kalsoom, Saima; Yasinzai, Masoom] Int Islamic Univ, Fac Basic & Appl Sci, Suleiman Bin Abdullah Aba Akhail Ctr Interdiscipl, Islamabad 44000, Pakistan; [Islam, Arshad] Govt Lady Reading Hosp Med Teaching Inst, Dept Pathol, Peshawar, KPK, Pakistan; [Ahmad, Faisal] Quaid I Azam Univ, Natl Ctr Bioinformat, Islamabad 45320, Pakistan; [Abbasi, Sumra Wajid] Natl Univ Med Sci, Dept Biol Sci, Rawalpindi, Pakistan in 2021, Cited 48. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7.
Leishmaniasis being one of the six major tropical diseases that affects nearly 0.7-1.3 million people annually, has so far limited and high toxic therapeutic options. Herein, we report the synthesis, in silico, and in vitro evaluations of novel coumarin-incorporated isatin hydrazones (Spf-1 – Spf-10) as highly potent and safe antileishmanial agents. Molecular docking was initially carried out to decipher the binding confirmation of lead molecules towards the active cavity of the target protein (Leishmanolysin gp63) of Leishmania tropica. Among all the docked compounds, only Spf-6, Spf-8, and Spf-10 showed high binding affinities due to a pattern of strong conventional hydrogen bonds and hydrophobic pi-interactions. The molecular dynamics simulations showed the stable pattern of such bonding and structure-based confirmation with a time scale of 50 ns towards the top compound (Spf-10) and protein. These analyses affirmed the high stability of the system. Three out of ten compounds evaluated for their antileishmanial activity against Leishmania tropica promastigotes and amastigotes were found to be active at micromolar concentrations (IC50 range 0.1-4.13 mu mol/L), and most importantly, they were also found to be highly biocompatible when screened for their toxicity in human erythrocytes.
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Reference:
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