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Article ; Online: Discovery of reversible selective monoamine oxidase B inhibitors with anti-acetylcholinesterase activity derived from 4-oxo-N-4-diphenyl butanamides.

Jana, Srabanti / Nasreen, Tania / Singh, Sushil K

Future medicinal chemistry

2023 Volume 15, Issue 2, Page(s) 189–210

Abstract: Aim: ...

Abstract	Aim:
MeSH term(s)	Monoamine Oxidase/metabolism ; Monoamine Oxidase Inhibitors/pharmacology ; Structure-Activity Relationship
Chemical Substances	Monoamine Oxidase (EC 1.4.3.4) ; Monoamine Oxidase Inhibitors
Language	English
Publishing date	2023-02-17
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1756-8927
ISSN (online)	1756-8927
DOI	10.4155/fmc-2022-0169
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Book ; Online: Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping

Singh, Mukesh / Shukla, Alok / Charkraborty, Brahmananda

Density Functional Theory Investigations

2023

Abstract: ... synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity ... metal. We analyzed the adsorption mechanism of dopants (B, N, P) and hydrogen with Bader charge analysis ... of pristine, B, N, and P-doped BPh sheets. They indicate that P-doped biphenylene is a metal-free, powerful ...

Abstract	Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution reaction activity of pristine biphenylene sheet is not encouraging, as it is similar to pristine graphene. The Gibbs free energy and overpotential of P(N) doped on biphenylene sheet are 0.022 (-0.092) eV and 22 (92) mV, respectively. The reported Gibbs free energy and overpotential of Pt are 0.9 eV and 90 mV. Hence doping of P(N) atom on top of biphenylene sheet improves hydrogen evolution reaction activity much better (near to) Pt metal. We analyzed the adsorption mechanism of dopants (B, N, P) and hydrogen with Bader charge analysis and density of states analysis. P and N-decoration on biphenylene sheet change its electronic structure so that one obtains improved hydrogen evolution reaction activity for P and N-doped biphenylene sheet. Furthermore, the stability of N, P decorated biphenylene at room temperature with ab initio molecular dynamics and formation energy near that of biphenylene indicate experimental feasibility. We have compared all our best hydrogen evolution reaction activity results in the reaction coordinate and volcano plots of pristine, B, N, and P-doped BPh sheets. They indicate that P-doped biphenylene is a metal-free, powerful catalyst for hydrogen evolution reaction activities. Comment: Total 29 pages: Manuscript (18 pages + 8 figures), Supporting Information (11 pages + 2 figures), Int. J. Hyd. Energy (in press)
Keywords	Condensed Matter - Materials Science ; Physics - Chemical Physics
Subject code	541
Publishing date	2023-10-02
Publishing country	us
Document type	Book ; Online
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Article ; Online: Metal-Organic Framework-Derived Mesoporous B-Doped CoO/Co@N-Doped Carbon Hybrid 3D Heterostructured Interfaces with Modulated Cobalt Oxidation States for Alkaline Water Splitting.

Cha, Dun Chan / Singh, Thangjam Ibomcha / Maibam, Ashakiran / Kim, Tae Hyeong / Nam, Dong Hwan / Babarao, Ravichandar / Lee, Seunghyun

Small (Weinheim an der Bergstrasse, Germany)

2023 Volume 19, Issue 35, Page(s) e2301405

Abstract: ... Thus, a 3D mesoporous heterostructure of boron (B)-doped cobalt-oxide/cobalt-metal nanohybrids embedded in NC ... and grown on a Ni foam substrate (B-CoO/Co@NC/NF) is developed as a binder-free bifunctional ...

Abstract	Heteroatom-doped transition metal-oxides of high oxygen evolution reaction (OER) activities interfaced with metals of low hydrogen adsorption energy barrier for efficient hydrogen evolution reaction (HER) when uniformly embedded in a conductive nitrogen-doped carbon (NC) matrix, can mitigate the low-conductivity and high-agglomeration of metal-nanoparticles in carbon matrix and enhances their bifunctional activities. Thus, a 3D mesoporous heterostructure of boron (B)-doped cobalt-oxide/cobalt-metal nanohybrids embedded in NC and grown on a Ni foam substrate (B-CoO/Co@NC/NF) is developed as a binder-free bifunctional electrocatalyst for alkaline water-splitting via a post-synthetic modification of the metal-organic framework and subsequent annealing in different Ar/H
Language	English
Publishing date	2023-05-10
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2168935-0
ISSN	1613-6829 ; 1613-6810
ISSN (online)	1613-6829
ISSN	1613-6810
DOI	10.1002/smll.202301405
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Article: Biophysical interaction between lanthanum chloride and (CG)n or (GC)n repeats: A reversible B-to-Z DNA transition

Bhanjadeo, Madhabi M. / Nial, Partha S. / Sathyaseelan, Chakkarai / Singh, Ajit K. / Dutta, Juhi / Rathinavelan, Thenmalarchelvi / Subudhi, Umakanta

International journal of biological macromolecules. 2022 Sept. 01, v. 216

2022

Abstract: ... repeat sequences are well known model molecules to study B-Z transition in the presence of higher concentration ... employing CD spectroscopy. While LaCl₃ failed to induce B-Z transition in shorter oligonucleotides ... such as (CG)₃ and (GC)₃, a smooth B-Z transition was recorded for (CG)₆, (CG)₁₂ and (GC)₁₂ sequences ...

Abstract	The transition from right-handed to left-handed DNA is not only acts as the controlling factor for switching gene expression but also has equal importance in designing nanomechanical devices. The (CG)ₙ and (GC)ₙ repeat sequences are well known model molecules to study B-Z transition in the presence of higher concentration of monovalent cations. In this communication, we report a cyclic transition in (CG)₆ DNA using millimolar concentration of trivalent lanthanide salt LaCl₃. The controlled and reversible transition was seen in (CG)₁₂, and (GC)₁₂ DNA employing CD spectroscopy. While LaCl₃ failed to induce B-Z transition in shorter oligonucleotides such as (CG)₃ and (GC)₃, a smooth B-Z transition was recorded for (CG)₆, (CG)₁₂ and (GC)₁₂ sequences. Interestingly, the phenomenon was reversible (Z-B transition) with addition of EDTA. Particularly, two rounds of cyclic transition (B-Z-B-Z-B) have been noticed in (CG)₆ DNA in presence of LaCl₃ and EDTA which strongly suggest that B-Z transition is reversible in short repeat sequences. Thermal melting and annealing behaviour of B-DNA are reversible while the thermal melting of LaCl₃-induced Z-DNA is irreversible which suggest a stronger binding of LaCl₃ to the phosphate backbone of Z-DNA. This was further supported by isothermal titration calorimetric study. Molecular dynamics (MD) simulation indicates that the mode of binding of La³⁺ (of LaCl₃) with d(CG)₈.d(CG)₈ is through the minor groove, wherein, 3 out of 11 La³⁺ bridge the anionic oxygens of the complementary strands. Such a tight coordination of La³⁺ with the anionic oxygens at the minor groove surface may be the reason for the experimentally observed irreversibility of LaCl₃-induced Z-DNA seen in longer DNA fragments. Thus, these results indicate LaCl₃ can easily be adopted as an inducer of left-handed DNA in other short oligonucleotides sequences to facilitate the understanding of the molecular mechanism of B-Z transition.
Keywords	B-DNA ; Z-DNA ; calorimetry ; chlorides ; gene expression ; lanthanum ; molecular dynamics ; oligonucleotides ; phosphates ; titration
Language	English
Dates of publication	2022-0901
Size	p. 698-709.
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2022.07.020
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Book ; Online: Electronic Properties of B$_x$Al$_{1-x}$N Computed from GW Simulations

Milne, Cody L. / Biswas, Tathagata / Singh, Arunima K.

2023

Abstract: ... B$_{x}$Al$_{1-x}$N, are much less studied despite their ability to offer tunable properties ... of B$_{x}$Al$_{1-x}$N in the $x=0-1$ range using first-principles density functional theory and ... many-body perturbation theory within $GW$ approximation. All the B$_{x}$Al$_{1-x}$N structures are found ...

Abstract	Ultra-wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large band gaps, high breakdown fields, high thermal conductivity, and high mechanical strengths. AlN and BN have been extensively researched, however, their alloys, B$_{x}$Al$_{1-x}$N, are much less studied despite their ability to offer tunable properties by adjusting $x$. In this article, we predict the electronic properties of 17 recently predicted ground states of B$_{x}$Al$_{1-x}$N in the $x=0-1$ range using first-principles density functional theory and many-body perturbation theory within $GW$ approximation. All the B$_{x}$Al$_{1-x}$N structures are found to be UWBG materials and have band gaps that vary linearly from that of wurtzite-phase (\emph{w}) AlN (6.19 eV) to that of \emph{w}-BN (7.47 eV). The bandstructures of B$_{x}$Al$_{1-x}$N show that a direct-to-indirect bandgap crossover occurs near $x = 0.25$. Furthermore, we find that B$_{x}$Al$_{1-x}$N alloys have much larger dielectric constants than the constituent bulk materials (AlN=$9.3~\varepsilon_0$ or BN=$7.3~\varepsilon_0$), with values reaching as high as $12.1~\varepsilon_0$. These alloys are found to exhibit large dielectric breakdown fields in the range 9--35 MV/cm with a linear dependence on $x$. This work provides the much needed advancement in the understanding of the properties of B$_{x}$Al$_{1-x}$N to aid their application in next-generation devices. Comment: 24 pages, 5 figures
Keywords	Condensed Matter - Materials Science
Publishing date	2023-09-27
Publishing country	us
Document type	Book ; Online
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Article ; Online: Role of High-Sensitivity Troponin-T And N-Terminal Pro B-Type Natriuretic Peptide as an Early Predictor of Myocardial Dysfunction in Aneurysmal Subarachnoid Hemorrhage: A Prospective Observational Study.

Sharma, Amit K / Singh, Daljit / Mahajan, Bhawna / Tandon, Monica / Singh, Hukum

Neurology India

2022 Volume 70, Issue 4, Page(s) 1475–1480

Abstract: ... high-sensitive Troponin-T and N-terminal pro-B-type natriuretic peptide) in early identification ... Troponin-T (hsTnT) and N-terminal pro B-type natriuretic peptide (NT pro-BNP) for 7 consecutive days was ...

Abstract	Background: Acute cardiac complications are commonly seen in aneurysmal subarachnoid hemorrhage (aSAH) patients and may vary from subclinical electrocardiographic abnormalities, or reduced ejection fraction on echocardiography, elevated levels of cardiac markers (cardiac troponin and Brain natriuretic peptide) to heart failure. Objective: This study was done to evaluate the role of cardiac markers (high-sensitive Troponin-T and N-terminal pro-B-type natriuretic peptide) in early identification of cardiac complications and hence dysfunction. Methods: All consecutive patients with aSAH without any previous cardiac history were included. At admission, neurological evaluation using Hunt and Hess grading (H and H grade), with electrocardiography to look for any changes, echocardiography for ejection fraction, and any wall motion abnormalities was also done. The serial serum levels of high-sensitive Troponin-T (hsTnT) and N-terminal pro B-type natriuretic peptide (NT pro-BNP) for 7 consecutive days was measured with hsTnT >0.14 ng/ml and NT pro-BNP >150 pg/mL considered elevated. Results: A total of 69 patients were included. The elevated peak level of hsTnT and NT pro-BNP was seen in 55.1% and 69.6% of patients. A positive correlation was seen between hsTnT (P = 0.033) and NT pro-BNP (P = 0.011) and poor SAH grade (H and H grade 3-5), similarly, abnormal ECG also significantly correlated with elevated peak hsTnT (P = 0.002) and NT proBNP (P = 0.000). Also, significant difference in peak hsTnT (P = 0.000) and NT-proBNP (P = 0.000) in patients with or without reduced ejection fraction (EF). Conclusion: The elevated peak levels of hsTnT and NTproBNP along with ECG and echocardiography abnormalities may help in early identification of myocardial injury, hence cardiac dysfunction.
MeSH term(s)	Biomarkers ; Cardiomyopathies/diagnosis ; Cardiomyopathies/pathology ; Humans ; Natriuretic Peptide, Brain/chemistry ; Peptide Fragments ; Subarachnoid Hemorrhage/complications ; Subarachnoid Hemorrhage/pathology ; Troponin T/chemistry ; Troponin T/pharmacology
Chemical Substances	Biomarkers ; Peptide Fragments ; Troponin T ; pro-brain natriuretic peptide (1-76) ; Natriuretic Peptide, Brain (114471-18-0)
Language	English
Publishing date	2022-08-13
Publishing country	India
Document type	Journal Article ; Observational Study
ZDB-ID	415522-1
ISSN	1998-4022 ; 0028-3886
ISSN (online)	1998-4022
ISSN	0028-3886
DOI	10.4103/0028-3886.355116
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Article ; Online: Responses of pea plants to elevated UV-B radiation at varying nutrient levels: N-metabolism, carbohydrate pool, total phenolics and yield.

Singh, Suruchi / Agrawal, Shashi B / Agrawal, Madhoolika

Functional plant biology : FPB

2020 Volume 42, Issue 11, Page(s) 1045–1056

Abstract: The effects of elevated UV-B (280-315nm) were assessed on nitrogen metabolism, carbohydrate pool ... total phenolics, photosynthetic pigments, UV-B absorbing compounds, variables related ... background NPK level (F0); recommended NPK (F1) and recommended NK+1.5×recommended P (F2) and the UV-B levels ...

Abstract	The effects of elevated UV-B (280-315nm) were assessed on nitrogen metabolism, carbohydrate pool, total phenolics, photosynthetic pigments, UV-B absorbing compounds, variables related to oxidative stress, biomass and yield of pea plants grown under various levels of NPK. The NPK levels assayed were: background NPK level (F0); recommended NPK (F1) and recommended NK+1.5×recommended P (F2) and the UV-B levels were: control (C) and elevated (T). The responses of T plants varied with different combinations of NPK. Yield reduced under elevated UV-B at all NPK levels with maximum reduction in F0T and minimum reduction in F1T. Leghaemoglobin content was reduced under elevated UV-B at all NPK levels. Maximum increase in malondialdehyde content recorded in F0T plants corresponded with higher superoxide and hydrogen peroxide contents. Nitrite reductase activity decreased significantly under UV-B at all NPK levels, but nitrate reductase activity increased significantly in F1T and F2T. Maximum reduction in C:N ratio of leaves in F2T plants suggests competition between sucrose synthesis and nitrate reduction under additional P level. The study concludes that application of recommended level of NPK caused least changes in N metabolism leading to minimum yield losses due to elevated UV-B stress.
Language	English
Publishing date	2020-06-02
Publishing country	Australia
Document type	Journal Article
ZDB-ID	2071582-1
ISSN	1445-4416 ; 1445-4408
ISSN (online)	1445-4416
ISSN	1445-4408
DOI	10.1071/FP15003
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Article ; Online: Group 13 element containing conformationally rigid "N-E-N" heteroatomic bridged [3.3](2,6)pyridinophanes (E = B, Al).

Bawari, Deependra / Negi, Chandrakala / Jaiswal, Kuldeep / Prashanth, Billa / Choudhury, Angshuman Roy / Singh, Sanjay

Chemical communications (Cambridge, England)

2018 Volume 54, Issue 64, Page(s) 8857–8860

Abstract: ... heteroatom N-E-N bridges (E = B, Al). The presence of B and Al as acceptor atoms in the bridges and ...

Abstract	The first examples of group 13 element containing pyridinophanes have been assembled using heteroatom N-E-N bridges (E = B, Al). The presence of B and Al as acceptor atoms in the bridges and their coordination with pyridine nitrogen has a very strong influence on the conformational rigidity of the pyridinophanes.
Language	English
Publishing date	2018-08-07
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/c8cc05154b
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Article ; Online: Unlocking SGK1 inhibitor potential of bis-[1-N,7-N, pyrazolo tetraethoxyphthalimido{-4-(3,5-Dimethyl-4-(spiro-3-methylpyazolo)-1,7-dihydro-1H-dipyrazolo[3,4-b;4',3'-e]pyridin-8-yl)}]p-disubstituted phenyl compounds: a computational study.

Verma, Abhishek Kumar / Ahmed, Sk Faisal / Hossain, Md Shahadat / Bhojiya, Ali Asger / Upadhyay, Sudhir K / Srivastava, Abhishek K / Singh, Nripendra / Harina, Harina / Rahaman, Md Mizanur / Bahadur, Newaz Mohammed

Journal of biomolecular structure & dynamics

2021 Volume 40, Issue 24, Page(s) 13412–13431

Abstract: ... simulation of the Bis-[1-N,7-N, Pyrazolo tetraethoxyphthalimido{-4-(3,5-Dimethyl-4-(spiro-3-methylpyazolo)-1 ... 7-dihydro-1H-dipyrazolo[3,4-b;4',3'-e]pyridin-8-yl)}]p-disubstituted phenyl compoundsand reference ...

Abstract	SGK1 (Serum and Glucocorticoid Regulated Kinase 1), a serine/threonine kinase that is activated by various stimuli, including serum and glucocorticoids. It controls inflammation, apoptosis, hormone release, neuro-excitability and cell proliferation, all of which play an important role in cancer progression and metastasis. SGK1 was recently proposed as a potential drug target for cancer, diabetes, and neurodegenerative diseases. In this study, molecular docking, physiochemical, toxicological properties and molecular dynamic simulation of the Bis-[1-N,7-N, Pyrazolo tetraethoxyphthalimido{-4-(3,5-Dimethyl-4-(spiro-3-methylpyazolo)-1,7-dihydro-1H-dipyrazolo[3,4-b;4',3'-e]pyridin-8-yl)}]p-disubstituted phenyl compoundsand reference EMD638683 against new SGK1 target protein. Compared to the reference inhibitor EMD638683, we choose the best compounds (series 2-6) based on the binding energy (in the range from -11.0 to -10.6 kcal/mol). With the exception of compounds 2 and 6, none of the compounds posed a risk for AMES toxicity or carcinogenicity due to their toxicological properties. 100 ns MD simulation accompanied by MM/PBSA energy calculations and PCA. According to MD simulation results, the binding of compounds 3, 4 and 5 stabilizes the SGK1 structure and causes febrile conformational changes compared to EMD638683. As a result of this research, the final selected compounds 3, 4 and 5 can be used as scaffolds to develop promising SGK1 inhibitors for the treatment of related diseases such as cancer.Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Molecular Docking Simulation ; Protein Serine-Threonine Kinases/chemistry ; Benzamides/pharmacology ; Molecular Dynamics Simulation
Chemical Substances	EMD 638683 ; Protein Serine-Threonine Kinases (EC 2.7.11.1) ; Benzamides
Language	English
Publishing date	2021-10-25
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2021.1988711
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Book ; Online: Effect of N, C and B interstitials on the structural and magnetic properties of alloys with Cu$_3$Au-structure

Opahle, Ingo / Singh, Harish K. / Zemen, Jan / Gutfleisch, Oliver / Zhang, Hongbin

2020

Abstract: ... B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown ... of stable alloys with interstitial concentrations above 5\% is expected. In Ni$_3$Mn interstitial N induces ... a tetragonal distortion with substantial uniaxial MAE for realistic N concentrations. Mn$_3X$N$_x$ ($X$=Rh, Ir ...

Abstract	High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a significant impact on the magneto-crystalline anisotropy energy (MAE), the thermodynamic stability and the magnetic ground state structure, making these alloys interesting for hard magnetic, magnetocaloric and other applications. For 29 alloy/interstitial combinations the formation of stable alloys with interstitial concentrations above 5\% is expected. In Ni$_3$Mn interstitial N induces a tetragonal distortion with substantial uniaxial MAE for realistic N concentrations. Mn$_3X$N$_x$ ($X$=Rh, Ir, Pt and Sb) are identified as alloys with strong magneto-crystalline anisotropy. For Mn$_3$Ir we find a strong enhancement of the MAE upon N alloying in the most stable collinear ferrimagnetic state as well as in the non-collinear magnetic ground state. Mn$_3$Ir and Mn$_3$IrN show also interesting topological transport properties. The effect of N concentration and strain on the magnetic properties are discussed. Further, the huge impact of N on the MAE of Mn$_3$Ir and a possible impact of interstitial N on amorphous Mn$_3$Ir, a material that is indispensable in today's data storage devices, are discussed at hand of the electronic structure. For Mn$_3$Sb, non-collinear, ferrimagnetic and ferromagnetic states are very close in energy, making this material potentially interesting for magnetocaloric applications. For the investigated Mn alloys and competing phases, the determination of the magnetic ground state is essential for a reliable prediction of the phase stability. Comment: 12 pages, 9 figures
Keywords	Condensed Matter - Materials Science
Subject code	669
Publishing date	2020-01-03
Publishing country	us
Document type	Book ; Online
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