In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes

S Pattanaik; A K Vishwkarma; T Yadav; E Shakerzadeh; D Sahu; S Chakroborty; P K Tripathi; E A Zereffa; J Malviya; A Barik; S K Sarankar; P Sharma; V J Upadhye; S Wagadre

doi:10.1038/s41598-023-49414-5

In silico investigation on sensing of tyramine by boron and silicon doped C₆₀ fullerenes

Sci Rep. 2023 Dec 14;13(1):22264. doi: 10.1038/s41598-023-49414-5.

Authors

S Pattanaik¹, A K Vishwkarma^#², T Yadav^#³, E Shakerzadeh⁴, D Sahu⁵, S Chakroborty⁶, P K Tripathi⁷, E A Zereffa⁸, J Malviya⁹, A Barik¹⁰, S K Sarankar¹¹, P Sharma¹², V J Upadhye¹³, S Wagadre³

Affiliations

¹ Sri Satya Sai University of Technology and Medical Sciences, Sehore, Bhopal, M.P., India.
² Department of Physics, Institute of Science, Banaras Hindu University, Varanasi, India.
³ Department of Basic Sciences, IITM, IES University, Bhopal, M.P., India.
⁴ Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
⁵ School of Applied Sciences, Centurion University of Technology and Management, Bhubaneswar, Odisha, India.
⁶ Department of Basic Sciences, IITM, IES University, Bhopal, M.P., India. subhendu.cy@gmail.com.
⁷ Department of Physics, Sharda University, Greater Noida, U.P., India. pankajtripathi19@gmail.com.
⁸ School of Applied Natural Science, Department of Applied Chemistry, Adama Science and Technology University, Adama, Ethiopia. enyewama@yahoo.com.
⁹ Department of Life Sciences and Biological Sciences, IES University, Bhopal, M.P., India.
¹⁰ CIPET: Institute of Petrochemicals Technology [IPT], Bhubaneswar, Odisha, India.
¹¹ Faculty of Pharmacy, Mansarovar Global University, Sehore, M.P., 466111, India.
¹² Department of Pharmacy, Barkatullah University, Bhopal, India.
¹³ Departmentt of Microbiology, Parul Institute of Applied Sciences (PIAS), Parul University, PO Limda, Tal Waghodia, 391760, Vadodara, Gujarat, India.

^# Contributed equally.

Abstract

The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of - 1.486, - 30.889, and - 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be - 0.991, - 6.999, and - 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes.