Efficient Approach for the Synthesis of Aryl Vinyl Ketones and Its Synthetic Application to Mimosifoliol with DFT and Autodocking Studies

Author:

Reddy Tummuri Sudheer1,Raja Karreddula2ORCID,Mandapati Kishore Reddy3,Goli Srinivasa Reddy3,Babu Manubolu Surya Surendra1ORCID

Affiliation:

1. Department of Chemistry, GITAM University Hyderabad Campus, Hyderabad 502329, Telangana, India

2. Department of Chemistry, Rajeev Gandhi Memorial College of Engineering and Technology (Autonomous), Nandyal 518501, Andhra Pradesh, India

3. Synaptics Labs Private Limited, Kurmannapalem, Matrusri Nagar, Gajuwaka, Visakhapatnam 530026, Andhra Pradesh, India

Abstract

An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthesis of natural products such as mimosifoliol and quinolines. Frontier molecular orbital (FMO) studies on mimosifoliol were carried out to understand its chemical reactivity. Electron localization function (ELF) and localized orbital locator (LOL) analysis gave information about localized and delocalized electrons. Reduced density gradient (RDG) analysis gave information on steric, van der Waals, and hydrogen-bonding interactions. Molecular electrostatic potential (MEP) and Fukui functions gave information about nucleophilic and electrophilic attack. Nonlinear optical (NLO) analysis represented the mimosifoliol good NLO material. Molecular docking showed that the mimosifoliol compound had effectively inhibited the aspulvinone dimethylallyltransferase enzyme.

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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