QSAR, pharmacophore modeling and molecular docking studies to identify structural alerts for some nitrogen heterocycles as dual inhibitor of telomerase reverse transcriptase and human telomeric G-quadruplex DNA

Abstract Background Telomerase reverse transcriptase (TERT) and human telomeric G-quadruplex DNA are amongst the favorable target for researchers to discover novel more effective anticancer agents. To understand elucidate structure activity relationship mechanism of inhibition telomerase DNA, a QSAR modeling molecular docking were conducted. Results Two robust model obtained which consist full set ( R 2 : 0.8174, CCC tr 0.8995, Q loo 0.7881, LMO 0.7814) divided 0.8217, 0.9021, 0.7886, 0.7783, -F1: 0.7078, -F2: 0.6865, -F3: 0.7346) envisaging inhibitory DNA. The analysis reveals that carbon atom exactly at 3 bonds from aromatic atom, nitrogen six planer within A 0 center mass molecule occurrence element hydrogen donar key pharmacophoric features important dual TERT validate this analysis, pharmacophore is performed. Molecular support revealed that, mainly contributed hydrophobic bonding interactions. Conclusion findings docking, modelling, all consistent in strong agreement. validated analyses can detect structural alerts, modelling classify molecule's consensus involving acceptor regions, whereas reveal combination QSAR, may be useful future drug design inhibitors combat devastating issue resistance. Graphical abstract