In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents

In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents

With an alarming increase in the number of cancer patients and a variety of tumors, it is high time for intensive investigation on more efficient and potent anti-tumor agents. Though numerous agents have enriched the literature, still there exist challenges, with the availability of different target...

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Bibliographic Details
Main Authors: Upala Dasmahapatra, Chitluri Kiran Kumar, Soumyadip Das, Prathima Thimma Subramanian, Poornimaa Murali, Arnold Emerson Isaac, Karuppasamy Ramanathan, Balamurali MM, Kaushik Chanda
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-09-01
Series:Frontiers in Chemistry
Subjects:
PI3K
computational chemistry
cancer
heterocyclic
molecular dynamic (MD)
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2022.991369/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2022.991369/full

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