TL;DR: In this paper, the impact of acyclovir and ganciclovir on the performance of SARS-CoV-2 and caused COVID-19 was investigated using molecular docking.

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13 citations

Journal Article•DOI•

Photocatalytic degradation of basic blue dye using zinc nanoparticles decorated graphene oxide nanosheet

[...]

Khaled M. Al Aqad¹, Chanbasha Basheer¹•Institutions (1)

King Fahd University of Petroleum and Minerals¹

01 Jan 2021-Journal of Physical Organic Chemistry

13 citations

Journal Article•DOI•

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID-19: Density functional theory calculations and molecular docking approach.

[...]

Kamlesh Kumari¹, Ajay Kumar², Indra Bahadur³, Prashant Singh¹•Institutions (3)

University of Delhi¹, Indian Institutes of Technology², North-West University³

18 Aug 2021-Journal of Physical Organic Chemistry

TL;DR: In this article, the effect of ionic liquids (ILs) on the solubility of compounds such as testosterone and progesterone was studied with density functional theory calculations using Gaussian, and an increase in the value of dipole moment was observed for the complex of testosterone/progesterone with the ILs.

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13 citations

Journal Article•DOI•

Promising iron(II) complexes of curcumins: designing, density functional theory, and molecular docking

[...]

Ajay Kumar¹, Vinod Kumar², Kamlesh Kumari³, Pallavi Jain⁴, Nagendra Kumar Kaushik⁵, Prashant Singh³ - Show less +2 more•Institutions (5)

Indian Institutes of Technology¹, Jawaharlal Nehru University², University of Delhi³, SRM University⁴, Kwangwoon University⁵

09 Feb 2021-Journal of Physical Organic Chemistry

TL;DR: It has been observed that among the iron(II) complexes of curcumin, C1 showed promising biological activities against tyrosinase kinase and the main protease of SARS-CoV-2 as well as satisfactory action against Escherichia coli.

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Journal Article•DOI•

Interaction of metformin hydrochloride with ionic surfactants in aqueous and NaCl solution: Effect of temperatures and compositions

[...]

Md. Anamul Hoque¹, Md. Masud Alam², Md. Masud Alam¹, Mohammed Abdullah Khan¹, Dileep Kumar³, Javed Masood Khan⁴, Ajamaluddin Malik⁴, Mohammad Z. Ahmed⁴, Anwar Ahamed⁴ - Show less +5 more•Institutions (4)

Jahangirnagar University¹, Mawlana Bhashani Science and Technology University², Ton Duc Thang University³, King Saud University⁴

01 Apr 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

Characterization of IR spectroscopy, APT charge, ESP maps, and AIM analysis of C20 and its C20‐nAln heterofullerene analogous (n = 1–5) using DFT

[...]

Akbar Hassanpour¹, Parvaneh Delir Kheirollahi Nezhad², Akram Hosseinian³, Abdol Ghaffar Ebadi¹, Sheida Ahmadi², Saeideh Ebrahimiasl¹ - Show less +2 more•Institutions (3)

Islamic Azad University¹, Payame Noor University², University of Tehran³

12 Apr 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

Spectroscopic characterization for new model from Schiff base and its complexes

[...]

Vian Yamin Jirjees¹, Abbas Ali Salih Al-Hamdani², Noor Mohamed Wannas², Farqad A. R, Adnan Dib³, Wail Al Zoubi⁴ - Show less +2 more•Institutions (4)

University of Duhok¹, University of Baghdad², Arab International University³, Yeungnam University⁴

01 Apr 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

An insight of novel eutectic mixture between thiazolidine-2,4-dione and zinc chloride: Temperature-dependent density functional theory approach

[...]

Madhur Babu Singh¹, Madhur Babu Singh², Ajay Kumar³, Pallavi Jain¹, Prashant Singh², Kamlesh Kumari² - Show less +2 more•Institutions (3)

SRM University¹, University of Delhi², Indian Institutes of Technology³

23 Nov 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

Unveiling the high regioselectivity and stereoselectivity within the synthesis of spirooxindolenitropyrrolidine: A molecular electron density theory perspective

[...]

Nivedita Acharjee¹, Haydar A. Mohammad-Salim², Mrinmoy Chakraborty³, Madhuri P. Rao⁴, Madhu Ganesh⁴ - Show less +1 more•Institutions (4)

Durgapur Government College¹, University of Zakho², Dr. B.C. Roy Engineering College, Durgapur³, B.M.S. College of Engineering⁴

28 Jan 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone

[...]

Mei Ni¹, Xiuning Liang¹, Hua Fang¹•Institutions (1)

Nanjing Forestry University¹

16 Apr 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone

[...]

Monther S. Zreid¹, Zahra A. Tabasi¹, Yuming Zhao¹•Institutions (1)

Memorial University of Newfoundland¹

22 Jan 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

Substituent effects of fused Hammick germylenes: Estimating the stability and reactivity using density functional theory

[...]

Marischa Elveny¹, Nour Abd Alrazzak², Aseel M. Aljeboree², Ayad F. Alkaim², Abdol Ghaffar Ebadi³ - Show less +1 more•Institutions (3)

University of North Sumatra¹, University of Babylon², Islamic Azad University³

12 Jul 2021-Journal of Physical Organic Chemistry

Journal Article•DOI•

On the solvent‐ and temperature‐driven stereoselectivity of the Diels–Alder cycloaddition reactions of furan with maleic anhydride and maleimide

[...]

Veejendra K. Yadav¹, Dasari L V K Prasad¹, Arpita Yadav², Kedar Yadav¹•Institutions (2)

Indian Institute of Technology Kanpur¹, Chhatrapati Shahu Ji Maharaj University²

01 Feb 2021-Journal of Physical Organic Chemistry

TL;DR: In this article, the Diels-Alder cycloaddition reaction of maleic anhydride with furan has been investigated to delineate the effect of the retro-pathway on the stereoselectivity.

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