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Article ; Online: Conformer Selection Upon Dilution with Water

Anjali Gaur / Prof. Dr. Sundaram Balasubramanian

ChemistryOpen, Vol 12, Iss 6, Pp n/a-n/a (2023)

The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations**

2023

Abstract: Abstract The aqueous solution of ethylene glycol (EG) is a binary liquid mixture that displays rich conformational and structural behaviour, which has not yet been adequately explored through atomistic molecular dynamics simulations. Herein, employing an ...

Abstract	Abstract The aqueous solution of ethylene glycol (EG) is a binary liquid mixture that displays rich conformational and structural behaviour, which has not yet been adequately explored through atomistic molecular dynamics simulations. Herein, employing an accurate force field for EG, several physical properties of this solution are calculated to be in quantitative agreement with experimental data. While 79 % of molecules in neat liquid EG exist with their central OCCO dihedral in the gauche state, this fraction increases to 89 % in the dilute aqueous solution, largely in response to the increase in the static dielectric constant of the solution from that of neat liquid EG. The increase in gauche conformers increases the mean dipole moment of EG molecules in the solution which is additionally contributed by specific conformational states of the two terminal HOCC dihedral angles.
Keywords	alcohols ; computational chemistry ; ethane-1,2-diol conformations ; liquids ; molecular dynamics ; Chemistry ; QD1-999
Subject code	541
Language	English
Publishing date	2023-06-01T00:00:00Z
Publisher	Wiley-VCH
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Refined Force Field for Liquid Sulfolane with Particular Emphasis to Its Transport Characteristics

Srimayee Mukherji / Nikhil V. S. Avula / Sundaram Balasubramanian

ACS Omega, Vol 5, Iss 43, Pp 28285-

2020 Volume 28295

Keywords	Chemistry ; QD1-999
Language	English
Publishing date	2020-10-01T00:00:00Z
Publisher	American Chemical Society
Document type	Article ; Online
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Article ; Online: Immunomodulatory therapy in dengue: need for clinical trials and evidence base.

Bhat, C S / Shetty, R / Sundaram, Balasubramanian / Ramanan, A V

Archives of disease in childhood

2022 Volume 108, Issue 6, Page(s) 451–452

MeSH term(s)	Humans ; Child ; Intensive Care Units, Pediatric ; Immunomodulation ; Dengue/therapy
Language	English
Publishing date	2022-06-09
Publishing country	England
Document type	Journal Article
ZDB-ID	524-1
ISSN	1468-2044 ; 0003-9888 ; 1359-2998
ISSN (online)	1468-2044
ISSN	0003-9888 ; 1359-2998
DOI	10.1136/archdischild-2022-324100
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Article: pH-Induced Rotation of Lidless Lipase LipA from Bacillus subtilis at Lipase–Detergent Interface

Das, Sudip / Sundaram Balasubramanian

Journal of physical chemistry. 2018 Apr. 06, v. 122, no. 18

2018

Abstract: Lipases exhibit a unique process during the catalysis of the hydrolysis of triglyceride substrates called interfacial activation. Surfactants are used as cosolvents with water not only to offer a less polar environment to the lipases needed for their ... ...

Abstract	Lipases exhibit a unique process during the catalysis of the hydrolysis of triglyceride substrates called interfacial activation. Surfactants are used as cosolvents with water not only to offer a less polar environment to the lipases needed for their interfacial activation but also to solvate the substrate which are poorly soluble in water. However, the presence of detergent in the medium can affect both the lipase and the substrate, making the construction of a microkinetic model for lipase activity in the presence of the detergent difficult. Herein, we study the interfacial activation of a lidless lipase LipA from Bacillus subtilis using extensive atomistic molecular dynamics simulations at different concentrations of the surfactant, Thesit (C12E8), at two pH values. Residues which bind to the monomeric detergent are found to be the same as the ones which have been reported earlier to bind to the substrate. Very importantly, a pH-induced rotation of the enzyme with respect to surfactant aggregate has been observed which not only explains the experimentally observed pH-dependent enzymatic activity of this lidless lipase, but also suggests its reorientation at an aqueous−lipodophilic interface.
Keywords	Bacillus subtilis ; carboxylic ester hydrolases ; catalytic activity ; detergents ; enzyme activity ; hydrolysis ; molecular dynamics ; pH ; simulation models ; surfactants ; triacylglycerols
Language	English
Dates of publication	2018-0406
Size	p. 4802-4812.
Publishing place	American Chemical Society
Document type	Article
ISSN	1520-5207
DOI	10.1021/acs.jpcb.8b02296
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Article ; Online: X-linked Lymphoproliferative Disease (XLP1) Presenting as Non-Epstein Barr Virus (EBV) - Related Hemophagocytic Lymphohistiocytosis (HLH).

Loganathan, Ajeitha / Munirathnam, Deenadayalan / Sundaram, Balasubramanian

Indian pediatrics

2020 Volume 57, Issue 11, Page(s) 1077–1078

MeSH term(s)	Epstein-Barr Virus Infections/complications ; Epstein-Barr Virus Infections/diagnosis ; Herpesvirus 4, Human ; Humans ; Lymphohistiocytosis, Hemophagocytic/diagnosis ; Lymphoproliferative Disorders/diagnosis
Language	English
Publishing date	2020-11-24
Publishing country	India
Document type	Letter
ZDB-ID	402594-5
ISSN	0974-7559 ; 0019-6061
ISSN (online)	0974-7559
ISSN	0019-6061
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Article ; Online: Sex-specific differences in systemic immune responses in MIS-C children.

Rajamanickam, Anuradha / Kumar, Nathella Pavan / Venkataraman, Aishwarya / Varadarjan, Poovazhagi / Selladurai, Elilarasi / Sankaralingam, Thangavelu / Thiruvengadam, Kannan / Selvam, Ramya / Thimmaiah, Akshith / Natarajan, Suresh / Ramaswamy, Ganesh / Putlibai, Sulochana / Sadasivam, Kalaimaran / Sundaram, Balasubramanian / Hissar, Syed / Ranganathan, Uma Devi / Babu, Subash

Scientific reports

2024 Volume 14, Issue 1, Page(s) 1720

Abstract: Multisystem Inflammatory Syndrome in Children (MIS-C) is a rare manifestation of Severe Acute Respiratory Syndrome-CoronaVirus-2 (SARS-CoV-2) infection that can result in increased morbidity and mortality. Mounting evidence describes sex disparities in ... ...

Abstract	Multisystem Inflammatory Syndrome in Children (MIS-C) is a rare manifestation of Severe Acute Respiratory Syndrome-CoronaVirus-2 (SARS-CoV-2) infection that can result in increased morbidity and mortality. Mounting evidence describes sex disparities in the clinical outcomes of coronavirus disease 2019 (COVID-19). However, there is a lack of information on sex-specific differences in immune responses in MIS-C. This study is an observational and cross-sectional study and we wanted to examine immune parameters such as cytokines, chemokines, acute phase proteins (APPs), growth factors, microbial translocation markers (MTMs), complement components and matrix metalloproteinases (MMPs) in MIS-C children, based on sex. Male children were associated with heightened levels of pro-inflammatory cytokines-IFNγ, IL-2, TNFα, IL-1α, IL-1β, IL-6, IL-12, G-CSF and GM-CSF, chemokines-CCL2, CCL11, CXCL1, CXCL8 and CXCL10, acute phase proteins-α-2M, CRP, growth factors VEGF and TGFα, microbial translocation markers- iFABP, LBP, EndoCAb, complement components-C1q, MBL and C3 and matrix metalloproteinases MMP-8 and MMP-9 compared to female children with MIS-C. These results indicate that the heightened immune response in males is a characteristic feature of MIS-C. These findings might explain the differential disease pathogenesis in males compared to females with MIS-C and facilitate a deeper understanding of this disease.
MeSH term(s)	Child ; Humans ; Male ; Female ; Cross-Sectional Studies ; SARS-CoV-2 ; Cytokines ; Acute-Phase Proteins ; Systemic Inflammatory Response Syndrome ; Immunity ; Matrix Metalloproteinases ; COVID-19/complications
Chemical Substances	Cytokines ; Acute-Phase Proteins ; Matrix Metalloproteinases (EC 3.4.24.-)
Language	English
Publishing date	2024-01-19
Publishing country	England
Document type	Observational Study ; Case Reports ; Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-024-52116-1
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Article: Supramolecular Polymerization of N,N′,N′′,N′′′-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study

Korlepara, Divya B / Karteek K. Bejagam / Sundaram Balasubramanian

Journal of physical chemistry. 2017 Dec. 28, v. 121, no. 51

2017

Abstract: The role of molecular dipole orientations and intermolecular interactions in a derivative of pyrene on its supramolecular self-assembly in solution has been investigated using quantum chemical and force field based computational approaches. Five possible ...

Abstract	The role of molecular dipole orientations and intermolecular interactions in a derivative of pyrene on its supramolecular self-assembly in solution has been investigated using quantum chemical and force field based computational approaches. Five possible dipole configurations of the molecule have been examined, among which the one in which adjacent dipole vectors are antiparallel to each other is determined to be the ground state, on electrostatic grounds. Self-assembly of this molecule under realistic conditions has been studied using MD simulations. Dipolar relaxation in its liquid crystalline (LC) phase has been investigated and contrasted against that in the well-established benzene-1,3,5-tricarboxamide (BTA) family. The dihedral barrier related to the amide dipole flip is larger in the pyrene system than in BTA which explains the differences in their dipolar relaxation behaviors. The mechanism underlying polarization switching upon the application of an external electric field in the LC phase is investigated. Unlike in BTA, this switching is not associated with a reversal of the helical sense of the hydrogen bonded chains, due to differences in molecular symmetry. The observations enable general conclusions on the relationship between electric field induced chiral enhancement and symmetry to be drawn.
Keywords	electric field ; hydrogen bonding ; liquids ; polymerization
Language	English
Dates of publication	2017-1228
Size	p. 11492-11503.
Publishing place	American Chemical Society
Document type	Article
ISSN	1520-5207
DOI	10.1021/acs.jpcb.7b10171
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Article ; Online: Levels of Complement Components in Children With Acute COVID-19 or Multisystem Inflammatory Syndrome.

Rajamanickam, Anuradha / Nathella, Pavan Kumar / Venkataraman, Aishwarya / Dasan, Bindu / Putlibai, Sulochana / Ahamed, Shaik Fayaz / Selvaraj, Nandhini / Sadasivam, Kalaimaran / Sundaram, Balasubramanian / Nutman, Thomas B / Babu, Subash

JAMA network open

2023 Volume 6, Issue 3, Page(s) e231713

Abstract: Importance: Multisystem inflammatory syndrome in children (MIS-C) is a severe and unrestrained inflammatory response with multiorgan involvement, which occurs within a few weeks following the resolution of acute SARS-CoV-2 infection. The complement ... ...

Abstract	Importance: Multisystem inflammatory syndrome in children (MIS-C) is a severe and unrestrained inflammatory response with multiorgan involvement, which occurs within a few weeks following the resolution of acute SARS-CoV-2 infection. The complement system is a vital part of the innate immune system and plays a role in COVID-19 pathogenesis. Objective: To examine and compare the levels of complement components and regulators along with complement activation products in the different clinical spectrum of children with SARS-CoV-2 and a control group. Design, setting, and participants: This cross-sectional study analyzed children with MIS-C admitted to a single hospital in India from June through September 2020. Eligible participants were children who were hospitalized of either sex, aged 1 to 18 years. Data were analyzed August 2022. Measures: Levels of complement components and regulators along with complement activation products in all the groups of children. Mann-Whitney U test and Kruskal-Wallis analysis were used to compare the complement component levels, and Spearman rank correlation analysis was used to describe the association between complement components and laboratory and biochemical parameters. Results: A total 145 children were included (median age, 5 years [range, 1 month-17 years); 84 [58%] male): 44 children with MIS-C, 33 with acute COVID-19 (reverse transcriptase-polymerase chain reaction [RT-PCR] positive), 47 with convalescent COVID-19 (immunoglobulin G-positive non-MIS-C) and 21 children for a control group (both serology and RT-PCR negative). Children with MIS-C and COVID-19 had higher levels of C1q (geometric mean [SD]: MIS-C, 61.5 [18.5] ng/mL; acute COVID-19, 56.9 [18.6] ng/mL; controls, 24.1 [3.3] ng/mL), C2 (MIS-C, 605.8 [219.7] ng/mL; acute COVID-19, 606.4 [167.7] ng/mL; controls, 255.9 [73.3] ng/mL), C3 (MIS-C, 318.2 [70.7] ng/mL; acute COVID-19, 237.7 [61.8] ng/mL; controls, 123.4 [15.7] ng/mL), C4b (MIS-C, 712.4 ng/mL; acute COVID-19, 640.7 ng/mL; controls, 351.5 ng/mL), C5 (MIS-C, 1487 ng/mL; acute COVID-19, 1364 ng/mL; controls, 561.9 ng/mL), C5a, (MIS-C, 2614.0 [336.2] ng/mL; acute COVID-19, 1826.0 [541.0] ng/mL; controls, 462.5 [132.4] ng/mL), C3b/iC3b (MIS-C, 3971.0 [635.1] ng/mL; acute COVID-19, 3702.0 [653.9] ng/mL; controls, 2039.0 [344.5] ng/mL), and factor B (MIS-C, 47.6 [7.8] ng/mL; acute COVID-19, 44.6 [6.3] ng/mL; controls, 27.5 [5.0] ng/mL), factor D (MIS-C, 44.0 [17.2] ng/mL; acute COVID-19, 33.8 [18.4] ng/mL; controls, 21.3 [6.1] ng/mL), and factor H (MIS-C, 53.1 [4.0] ng/mL; acute COVID-19, 50.8 [5.7] ng/mL; controls, 43.6 [3.8] ng/mL) in comparison with convalescent and control children. In addition, children with MIS-C had significantly elevated levels of C3 (318.2 [70.7] ng/mL vs 237.7 [61.8] ng/mL), C5a (2614 [336.2] ng/mL vs 1826 [541.0] ng/mL), and mannose-binding lectin (79.4 [12.4] ng/mL vs 69.6 [14.7] ng/mL) in comparison to children with acute COVID-19. Levels of some of these analytes at admission (ie, pretreatment) were more elevated in children with MIS-C who needed pediatric intensive care unit (PICU) support as compared with those who did not require PICU support, and in children with COVID-19 who developed moderate to severe disease compared with those who developed mild disease. Overall, MIS-C and acute COVID-19 were associated with the hyperactivation of complement components and complement regulators. Conclusions and relevance: In this cross-sectional study, the complement system was associated with the pathogenesis of MIS-C and COVID-19 in children; complement inhibition could be further explored as a potential treatment option.
MeSH term(s)	Child ; Male ; Humans ; Child, Preschool ; Female ; COVID-19 ; SARS-CoV-2 ; Cross-Sectional Studies ; Hospitalization ; Immunologic Factors ; Connective Tissue Diseases
Chemical Substances	Immunologic Factors
Language	English
Publishing date	2023-03-01
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Intramural
ISSN	2574-3805
ISSN (online)	2574-3805
DOI	10.1001/jamanetworkopen.2023.1713
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Article ; Online: 3D Decellularized Native Extracellular Matrix Scaffold for In Vitro Culture Expansion of Human Wharton's Jelly-Derived Mesenchymal Stem Cells (hWJ MSCs).

Sundaram, Balasubramanian / Cherian, Anne George / Kumar, Sanjay

Methods in molecular biology (Clifton, N.J.)

2017 Volume 1577, Page(s) 35–53

Abstract: Mesenchymal stem cells (MSCs) are derived from Wharton's jelly tissue of the human umbilical cord. Given appropriate culture conditions, these cells can self-renew and differentiate into multiple cell types across the lineages. Among the properties ... ...

Abstract	Mesenchymal stem cells (MSCs) are derived from Wharton's jelly tissue of the human umbilical cord. Given appropriate culture conditions, these cells can self-renew and differentiate into multiple cell types across the lineages. Among the properties exhibited by these cells, immunomodulation through secretion of trophic factors has been widely exploited in a broad spectrum of preclinical/clinical regenerative applications. Moreover, the extracellular matrix is found to play a major role apart from niche cells in determining stem cell fate including that of MSCs. Therefore, the currently employed technique of two-dimensional culture expansion can alter the inherent properties of naïve MSCs originally residing within the three-dimensional space. This limitation can be overcome to some extent by using native extracellular matrix scaffold culture system which mimics the in situ microenvironment. In this chapter, we have elucidated the protocol for the preparation of a native extracellular matrix scaffold by decellularization of the MSC sheet and thereof culture expansion and characterization of human Wharton's jelly-derived MSCs.
MeSH term(s)	Cell Culture Techniques/methods ; Cell Differentiation ; Cell Proliferation ; Cell Separation/methods ; Cells, Cultured ; Extracellular Matrix/chemistry ; Humans ; Mesenchymal Stem Cells/cytology ; Tissue Scaffolds/chemistry ; Wharton Jelly/chemistry ; Wharton Jelly/cytology
Language	English
Publishing date	2017-09-30
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ISSN	1940-6029
ISSN (online)	1940-6029
DOI	10.1007/7651_2017_71
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Article ; Online: Therapeutic Application of Human Wharton Jelly Mesenchymal Stem Cells in Skin Injury of SCID.

Sabapathy, Vikram / Sundaram, Balasubramanian / Kumar, Sanjay

Methods in molecular biology (Clifton, N.J.)

2017 Volume 1553, Page(s) 115–132

Abstract: Mesenchymal stem cells (MSCs) are blossoming as a credible source for regenerative medical applications. The use of fetal MSCs is gaining momentum for therapeutic use. The ease of isolation, enhanced characteristics, and immunomodulation properties ... ...

Abstract	Mesenchymal stem cells (MSCs) are blossoming as a credible source for regenerative medical applications. The use of fetal MSCs is gaining momentum for therapeutic use. The ease of isolation, enhanced characteristics, and immunomodulation properties renders the utilization of fetal MSCs for numerous clinical applications. In this article, we will demonstrate a step-by-step protocol for isolation of Wharton's jelly MSCs (WJMSCs) from the human umbilical cord matrix, preparation of human platelet lysate, fabricating amniotic membrane scaffold and mice model to study skin regeneration using a combination of MSCs and decellularized amniotic membrane scaffold.
Language	English
Publishing date	2017
Publishing country	United States
Document type	Journal Article
ISSN	1940-6029
ISSN (online)	1940-6029
DOI	10.1007/978-1-4939-6756-8_9
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