The Sperm

K, Anitha Kumari; Mohammed, C; R, Dileep Kumar; Kumar, Hemanth

doi:10.5005/jp/books/18020_119

Cited by 17 publications

(20 citation statements)

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“…It is a computational technique used to study electronic structure of the compounds. [ 12–16 ] It works on the principle of quantum mechanics and is a popular tool for investigating the structure and properties of complicated molecules at different temperatures because of high precision at relatively low cost. The use of computational chemistry as a tool in the design and evolution of molecule has been greatly enhanced by the development of density functional theory (DFT) and MD Simulation.…”

Section: Introductionmentioning

confidence: 99%

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

Kumar

Kumari

Singh

et al. 2021

J of Physical Organic Chem

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Since December 2019, the humanity is in trouble due to the huge infection of SARS‐CoV‐2 and caused COVID‐19, named by WHO. Therefore, researchers and health care organizations are using the repurposing drugs against the infection by this new coronavirus. Acyclovir and ganciclovir are the drugs used in the cure of infection due to herpes virus so the impact of these drugs along with the designed ionic liquids individually as well as in combination against the Mpro of nCoV was investigated using molecular docking. The drugs {acyclovir (1) and ganciclovir (2)}, ionic liquids (A, B, and C), and their combinations (1‐A, 1‐B, 1‐C, 2‐A, 2‐B, and 2‐C) were studied using density functional theory (DFT) calculations via determining the different energies. These values are important to understand the formation of 1‐A, 1‐B, 1‐C, 2‐A, 2‐B, and 2‐C and are found to negative. Complexes formed by acyclovir with ILs (B and C) are more favorable due to less value of change in free energy. Further, 1 interacts with IL(C) and 2 interacts well with IL(A), and it is based on the calculated dipole moment of 1‐C and 2‐A, as 17.4 and 27.6, respectively. Therefore, it can be considered as more polar and more water soluble. Results revealed that complex 2‐A found to more stable than 1‐A and showed the best binding energy of −149 kcal/mol against the Mpro of nCoV. It indicates that the drug, ganciclovir (2) in presence of the IL(A) binds effectively with the Mpro of nCoV instead independently.

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Section: Introductionmentioning

confidence: 99%

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

Kumar

Kumari

Singh

et al. 2021

J of Physical Organic Chem

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“…Indole derivatives have the ability to act on various enzymes and receptors, inclusive of efflux pump, topoisomerase, transcriptase, integrase, protease, pyruvate kinase, histone deacetylase, histone acetyltransferases, proviral insertion site in Moloney murine leukemia virus, filamentous temperature-sensitive protein Z, and tubulin. [6] Accordingly, indole derivatives possess diverse biological and pharmacological properties such as antibacterial, [7,8] anticancer, [9,10] antifungal, [11,12] antileishmanial, [13,14] antihepatitis virus C (HCV), [15,16] anti-HIV, [17,18] antitubercular, [19,20] and antimalarial [21,22] activities. Many indole derivatives such as osimertinib, panobinostat lactate, and anlotinib dihydrochloride ( Figure 1) have already been used in clinics for the treatment of various diseases, revealing that indole derivatives play a critical role for the discovery of new drugs.…”

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confidence: 99%

The antimalarial activity of indole alkaloids and hybrids

Sun

et al. 2020

Archiv der Pharmazie

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Malaria, caused by the genus Plasmodium, remains a global public health concern. It is estimated by the World Health Organization that over 40% of the world's population lives in areas at risk for malarial transmission, and around half a million people succumb to this infectious disease annually, which is related to the rapid spread of drug-resistant parasite strains. Indole derivatives, which possess broadspectrum pharmacological properties, play a crucial role in the discovery of new drugs. Many indole derivatives exhibited potential in vitro and in vivo activity against both drug-sensitive and drug-resistant malaria, suggesting that the indole moiety is a useful template for the development of novel antimalarial agents.

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“…The representation of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and optimized geometry are extracted after the calculations. [ 26 , 37 , 38 ]…”

Section: Computational Calculationsmentioning

confidence: 99%

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

Kumari

Kumar

Bahadur

et al. 2021

J of Physical Organic Chem

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Hormones like testosterone and progesterone in the humans play significant role in the regulation of various biological processes like the body growth, reproduction, and others. In last two decades, researchers are using ionic liquids (ILs) extensively in different areas of sciences, and they are a novel class of compounds as well as their polarity can be tuned. ILs are multidisciplinary in nature and can be used in chemistry, materials science, chemical engineering, and environmental science. Further, ILs are being explored to increase the solubility of drugs or biological potential molecules. Testosterone and progesterone are found to be not very polar in nature; therefore, the authors attempt to increase the solubility of testosterone and progesterone via interaction with ILs. It was studied with density functional theory calculations using Gaussian, and an increase in the value of dipole moment is observed for the complex of testosterone/progesterone with the ILs in comparison of individual one. The optimization energy and other thermodynamic energies of the ILs (IL1‐IL3), testosterone (T), testosterone‐IL (T‐IL1 to T‐IL3), progesterone (P), and progesterone‐ILs (P‐IL1 to P‐IL3) are found to be negative. Further, the change in free energy for the formation of complexes at room temperature is calculated. Further, the authors have investigated the synergistic effect of testosterone and progesterone against the main protease of new coronavirus using molecular docking. It is observed that the testosterone‐ IL1 {IL1‐3‐(2‐hydroxyethyl)‐1‐methyl‐1H‐imidazol‐3‐ium 2,4,6‐trinitrophenolate} is found to be prominent against the main protease of SARS‐CoV‐2.

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The Sperm

Cited by 17 publications

References 0 publications

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking

The antimalarial activity of indole alkaloids and hybrids

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

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