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Nonivamide (NOV), less pungent analogue of capsaicin present in various  Capsicum  species is known for various biological properties. S-allyl cysteine (SAC) abundantly present in aged garlic extract is gaining importance for anticancer property. NOV was esterified with SAC to increase the biological activity.  In silico  ADME analysis revealed the drug-likeness of NOV-SAC. Molecular docking and dynamics simulation analysis were done to understand the interaction of NOV-SAC with therapeutic target proteins (human estrogen receptor α, tumo protein negative regulator mouse double minute 2, B-cell lymphoma 2 and cyclin-dependent kinase 2) to treat cancer. NOV-SAC interacted with these proteins stably with favorable binding energy which was calculated through MMGBSA method. In line with  in silico  results, NOV-SAC showed antiproliferative activity against breast cancer cell line (MCF-7). NOV-SAC treatment increased ROS generation, decreased the antioxidant level, arrested cells at G1/S phase, disrupted mitochondrial membrane potential and initiated DNA fragmentation. The expression of p53 is increased by NOV-SAC treatment, in concordance the ratio of Bcl-2/Bax was decreased. Altogether, NOV-SAC was synthesized for the first time and it induced apoptosis in MCF-7 cells through triggering ROS generation and increasing the expression of p53. The  in silico  results has been mirrored in  in vitro  analysis of NOV-SAC against cancer cell line. Communicated by Ramaswamy H. Sarma

In silico and in vitro investigation of anticancer effect of newly synthesized nonivamide-s-allyl cysteine ester