Abstract
In the present work, at first, density functional theory (DFT) calculations were utilized for the molecular design of the four new butanoic acid derivatives at B3LYP/6-31+G(d) level of theory. After DFT calculations, synthesis, FT-IR, 1H NMR, and 13C NMR spectra of corresponding molecules were presented. The NBO analysis and electronic properties of the four new synthesized butanoic acid (1, 2, 3, 4) were carried out to compare their stability and reactivity. Finally, the values of octanol/water partition coefficient (miLogP), the molecular polar surface area (TPSA), the number of atoms of the molecule (natoms), the number of hydrogen bond acceptors (nON), the number of hydrogen bond donors (nOHNH), the number of violations of the Ro5 (nviolations), the number of rotatable bonds (nrotb), the molecular volume (Vm), the molecular weight (MW) and bioactivity scores were estimated and discussed.
Highlights
Butanoic acid is a short-chain fatty acid that has been utilized as an antiviral agent to prevent colorectal cancer [1] and various types of diseases [2-5]
The structures were characterized by FT-IR, NMR spectroscopic techniques
The electronic and geometrical parameters of title molecules were computed by using Dentistry Functional Theory (DFT)/ B3LYP/6-31+G(d) in the ground state
Summary
Butanoic acid is a short-chain fatty acid that has been utilized as an antiviral agent to prevent colorectal cancer [1] and various types of diseases [2-5]. The short half-life of butanoic acid limits its therapeutic function in the apoptosis of cancer cells [9]. Molecular modeling has been played the main role in the fields of chemical, material, and biological sciences [14]. It has largely been helped in understanding the molecular structure, geometrical and electronic characteristics of organic compounds. Dentistry Functional Theory (DFT) is routinely used to evaluate the electronic and geometrical properties, which has been made significant advances in the synthesis of organic materials and novel chemical reaction and mechanistic studies [17-20]
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