Ishtiaq Jeelani, Hitoshi Abe, Allah Nawaz, Mrinalini Bhosale, Saeed Ahmad, Abeda Jamadar, Khursheed Ahmed, Tanzeela Qadir, Andleeb Amin, Praveen Kumar Sharma, Safia Abidi.
Anti-cancer potential of natural products containing (6H-dibenzo[b,d]pyran-6-one) framework using docking tools..
Pak J Pharm Sci Jan ;34(5):1995-2002.

To explore complex biological and chemical systems, pharmaceutical research has effectively included several molecular modeling tools into a range of drug development initiatives. Molecular docking methods are widely employed in current drug design to investigate ligand conformations within macromolecular targets' binding sites. This method also estimates the ligand-receptor binding free energy by assessing critical phenomena involved in the intermolecular recognition process. In an attempt, several natural products have been synthesized in our laboratory. All the synthesized compounds containing (6H-Dibenzo[b,d]pyran-6-one) framework were subjected to molecular docking studies for the inhibition of CYP1B1 and BCL2 proteins using Auto Dock Vina software and the interacting amino acid residues were visualized using Discovery Studio, to look into the binding modalities that might influence their anticancer properties. The in silico molecular docking study outcomes showed that all the synthesized compounds having optimum binding energy and have a decent affinity to the active pocket, thus, they may be considered as a respectable inhibitor of CYP1B1 and BCL2 proteins.

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