Works by Mary, Sheena

Results: 79

Adsorption, Sensor Properties, AIM Analysis, Docking of an Anticancer Drug Benzamide on Nanocones: SERS, Solvent Effects and DFT Investigation.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 5, p. 641, doi. 10.1142/S2737416524500091

By:

Al-Otaibi, Jamelah S.;
Alamro, Fowzia S.;
Almugrin, Aljawhara H.;
Mary, Y. Sheena;
Acharjee, Nivedita

Publication type:

Article

Influence of Pyramidal M20 (M = Cu, Ag and Au) Clusters on SERS and Noncovalent Interactions toward Tuberculosis Drug Pretomanid (PTD): DFT Study.

Published in:

Journal of Computational Biophysics & Chemistry, 2024, v. 23, n. 1, p. 47, doi. 10.1142/S2737416523500503

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Acharjee, Nivedita;
Al-Saadi, Abdulaziz A.;
Gamberini, Maria Cristina

Publication type:

Article

New Phenoxazine-Based Organic Dyes with Various Acceptors for Dye-Sensitized Solar Cells: Synthesis, Characterization, DSSCs Fabrications and DFT Study.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 5, p. 465, doi. 10.1142/S2737416521500253

By:

Kumaran, T. Saravana;
Prakasam, A.;
Anbarasan, P. M.;
Vennila, P.;
Venkatesh, G.;
Banu, S. Parveen;
Mary, Y. Sheena

Publication type:

Article

Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives.

Published in:

Antioxidants, 2024, v. 13, n. 9, p. 1148, doi. 10.3390/antiox13091148

By:

Divya Mohan, R.;
Anaswara, S. A.;
Kulkarni, Naveen V.;
Bojilov, Dimitar G.;
Manolov, Stanimir P.;
Ivanov, Iliyan I.;
Al-Otaibi, Jamelah S.;
Sheena Mary, Y.

Publication type:

Article

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04546-7

By:

Al-Otaibi, Jamelah S.;
Almuqrin, Aljawhara H.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Alsenoy, C. Van

Publication type:

Article

Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04528-9

By:

Al-Otaibi, Jamelah S.;
Almuqrin, Aljawhara H.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Thomas, Renjith

Publication type:

Article

Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04485-3

By:

Almuqrin, Aljawhara H.;
Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Thomas, Renjith;
Kaya, Savaş;
Işın, Dilara Özbakır

Publication type:

Article

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative.

Published in:

ChemistrySelect, 2023, v. 8, n. 13, p. 1, doi. 10.1002/slct.202204485

By:

Al‐Otaibi, Jamelah S.;
Mary, Yohannan Sheena;
Mary, Y. Shyma;
Krátký, Martin;
Vinsova, Jarmila;
Gamberini, Maria Cristina

Publication type:

Article

Anti‐Cancerous Brucine and Colchicine: Experimental and Theoretical Characterization.

Published in:

ChemistrySelect, 2019, v. 4, n. 39, p. 11441, doi. 10.1002/slct.201902698

By:

Afzal, Aboothahir;
Thayyil, Mohamed Shahin;
Shariq, Mohammad;
Mary, Yohannan Sheena;
Resmi, Kaippallil Sundaresan;
Thomas, Renjith;
Islam, Nasarul;
Abinu, Ajithan Jyothi

Publication type:

Article

Development of sulfamethoxazole-succinimide cocrystal by mechanochemical cocrystallization – An insight into spectroscopic, electronic, chemical conformation and physicochemical properties.

Published in:

Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2022, v. 185, p. 446, doi. 10.1016/j.cherd.2022.07.012

By:

Roy, Parag;
Pandey, Noopur;
Kumari, Nimmy;
Baidya, Ritika;
Mary, Y. Sheena;
Mary, Y. Shyma;
Ghosh, Animesh

Publication type:

Article

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 1, p. 632, doi. 10.1016/j.arabjc.2017.07.006

By:

Sureshkumar, Bhaskaran;
Mary, Yohannan Sheena;
Panicker, Chacko Yohannan;
Suma, Somasekharan;
Armaković, Stevan;
Armaković, Sanja J.;
Van Alsenoy, Christian;
Narayana, Badiadka

Publication type:

Article

FT-IR, FT-Raman and SERS Spectra of L-Proline.

Published in:

Journal of the Iranian Chemical Society, 2009, v. 6, n. 1, p. 138, doi. 10.1007/BF03246512

By:

Mary, Y. Sheena;
Ushakumari, L.;
Harikumar, B.;
Varghese, H. Tresa;
Panicker, C. Yohannan

Publication type:

Article

Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells.

Published in:

Zeitschrift für Physikalische Chemie, 2021, v. 235, n. 10, p. 1355, doi. 10.1515/zpch-2020-1732

By:

TamilSelvan, Saravanakumaran;
Prakasam, Annamalai;
Venkatesh, Ganesan;
Kamal, Chennappan;
Sheena Mary, Yohannan;
Parveen Banu, Sharfudeen;
Vennila, Palanisamy;
Shyma Mary, Yohannan

Publication type:

Article

Antiproliferative Effects of Olanzapine against MCF-7 Cells and Its Molecular Interactions with Survivin.

Published in:

International Journal of Nutrition, Pharmacology, Neurological Diseases, 2022, v. 12, n. 2, p. 72, doi. 10.4103/ijnpnd.IJNPND_82_21

By:

Varahi Vedam, V. A.;
Nuthalapati, Poojith;
Ghanta, Mohan;
David, Darling Chellathai;
Vijayalakshmi, M.;
Potla, Krishna Murthy;
Mary, Y. Sheena

Publication type:

Article

Acute anterior necrotizing scleritis: A case report.

Published in:

2016

By:

Gan, Yuen Keat;
Ahmad, Syed Shoeb;
Alexander, Sheena Mary;
Samsudin, Amir

Publication type:

Case Study

PrEP in Europe - expectations, opportunities and barriers.

Published in:

Journal of the International AIDS Society, 2016, v. 19, p. n/a, doi. 10.7448/IAS.19.7.21103

By:

McCormack, Sheena Mary;
Noseda, Veronica;
Molina, Jean-Michel

Publication type:

Article

PrEP in Europe -- expectations, opportunities and barriers.

Published in:

Journal of the International AIDS Society, 2016, v. 19, p. 44, doi. 10.7448/IAS.19.7.21103

By:

McCormack, Sheena Mary;
Noseda, Veronica;
Molina, Jean-Michel

Publication type:

Article

4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties.

Published in:

Journal of the Serbian Chemical Society, 2018, v. 83, n. 1, p. 1, doi. 10.2298/JSC170103056M

By:

MARY, SHEENA Y.;
AL-ABDULLAH, EBTEHAL S.;
ALJOHAR, HAYA I.;
NARAYANA, B.;
NAYAK, PRAKASH S.;
SAROJINI, B. K.;
ARMAKOVIĆ, STEVAN;
ARMAKOVIĆ, SANJA J.;
VAN ALSENOY, C.;
EL-EMAM, ALI A.

Publication type:

Article

Concentration and pH dependent SERS spectra of sulfanilic acid sodium salt on colloidal silver particles.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 9, p. 944, doi. 10.1002/jrs.2524

By:

Panicker, C. Yohannan;
Varghese, Hema Tresa;
Ushakumari, L.;
Mary, Y. Sheena;
Sarkar, Jyotirmoy;
Chowdhury, Joydeep

Publication type:

Article

Vibrational spectroscopic studies and computational study of methyl(2-methyl-4,6-dinitrophenylsulfanyl)ethanoate.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 7, p. 829, doi. 10.1002/jrs.2509

By:

Panicker, C. Yohannan;
Raj, Asha;
Varghese, Hema Tresa;
Raju, K.;
Sheena Mary, Y.

Publication type:

Article

Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 707, doi. 10.1002/jrs.2492

By:

Panicker, C. Yohannan;
Varghese, Hema Tresa;
Mariamma, K. C.;
John, Koshy;
Mathew, Samuel;
Vinsova, Jarmila;
Van Alsenoy, Christian;
Mary, Y. Sheena

Publication type:

Article

FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate.

Published in:

Journal of Raman Spectroscopy, 2009, v. 40, n. 12, p. 2176, doi. 10.1002/jrs.2393

By:

Yohannan Panicker, C.;
Varghese, Hema Tresa;
Madhavan, V. S.;
Mathew, Samuel;
Vinsova, Jarmila;
Van Alsenoy, Christian;
Sheena Mary, Y.;
Shyma Mary, Y.

Publication type:

Article

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib.

Published in:

Vietnam Journal of Chemistry, 2022, v. 60, n. 5, p. 636, doi. 10.1002/vjch.202200013

By:

Al‐Otaibi, Jamelah S.;
Ullah, Zakir;
Mary, Y. Sheena;
Mary, Y. Shyma;
Soman, Sreejit;
Thirunavukkarasu, M.;
Kwon, Hyung Wook

Publication type:

Article

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations.

Published in:

Vietnam Journal of Chemistry, 2022, v. 60, n. 3, p. 307, doi. 10.1002/vjch.202100116

By:

Al‐Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Thirunavukkarasu, M.

Publication type:

Article

Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 8, p. 5314, doi. 10.1080/10406638.2023.2264450

By:

Periyasamy, K.;
Sakthivel, P.;
Venkatesh, G.;
Vennila, P.;
Mary, Y. Sheena;
Haseena, S.

Publication type:

Article

Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 5, p. 3009, doi. 10.1080/10406638.2023.2228449

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y.Shyma;
Krátký, Martin;
Vinsova, Jarmila;
Gamberini, Maria Cristina

Publication type:

Article

DFT Studies and Acetylcholinesterase Inhibition Capacity Analysis of an Adamantane-Isothiourea Derivative via Docking and MD Calculations.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 1880, doi. 10.1080/10406638.2023.2209254

By:

Al-Wahaibi, Lamya H.;
El-Emam, Ali A.;
Hassan, Hanan M.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Costa, Renyer A.;
V. Costa, Emmanoel;
L. Tananta, Victor;
El-Masry, Amal A.

Publication type:

Article

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents.

Published in:

Polycyclic Aromatic Compounds, 2024, v. 44, n. 1, p. 238, doi. 10.1080/10406638.2023.2172052

By:

Vennila, P.;
Al-Otaibi, Jamelah S.;
Venkatesh, G.;
Sheena Mary, Y.;
Raj, V.;
Acharjee, Nivedita;
Tamilselvi, P.

Publication type:

Article

Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 6804, doi. 10.1080/10406638.2022.2126504

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Shyma Mary, Y.;
Soman, Sreejit;
Thirunavukkarasu, M.

Publication type:

Article

Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 5, p. 4203, doi. 10.1080/10406638.2022.2086274

By:

Al-Mutairi, Aamal A.;
Mary, Y. Shyma;
Mary, Y. Sheena;
Soman, Sreejit;
Hassan, Hanan M.;
Al-Alshaikh, Monirah A.;
El-Emam, Ali A.

Publication type:

Article

Electronic Structure, Solvation Effects and Wave Function Based Properties of a New Triazole Based Symmetric Chromene Derivative of Apigenin.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2810, doi. 10.1080/10406638.2022.2055583

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Shyma Mary, Y.;
Thomas, Renjith

Publication type:

Article

Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2219, doi. 10.1080/10406638.2022.2041678

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Shyma Mary, Y.;
Acharjee, Nivedita

Publication type:

Article

Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2056, doi. 10.1080/10406638.2022.2039233

By:

Al-Wahaibi, Lamya H.;
Abdalla, Mohnad;
Mary, Y. Sheena;
Mary, Y. Shyma;
Costa, Renyer Alves;
Rana, Meenakshi;
El-Emam, Ali A.;
Hassan, Hanan M.;
Al-Shaalan, Nora H.

Publication type:

Article

Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 3, p. 2015, doi. 10.1080/10406638.2022.2039229

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Thirunavukkarasu, M.;
Trivedi, Ravi;
Chakraborty, Brahmananda

Publication type:

Article

Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1871, doi. 10.1080/10406638.2022.2038219

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.

Publication type:

Article

DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1590, doi. 10.1080/10406638.2022.2032765

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Shyma Mary, Y.;
Aayisha, S.

Publication type:

Article

Theoretical Insights into the Solvation, Electronic, Chemical Properties and Molecular Docking of Some Thiazole Derivatives.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 2, p. 1546, doi. 10.1080/10406638.2022.2030767

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma

Publication type:

Article

Computational Evaluation of Molecular Structures and Spectroscopic Properties of Tryptamine Derivatives on Its Binding With Novel Corona Virus Proteins.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 10, p. 7661, doi. 10.1080/10406638.2021.2006248

By:

Al-Otaibi, Jamelah S.;
Sheena Mary, Y.;
Mary, Y. Shyma;
Resmi, K. S.

Publication type:

Article

Detailed Study of Three Halogenated Benzylpyrazole Acetamide Compounds with Potential Anticancer Properties.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 9, p. 6705, doi. 10.1080/10406638.2021.1988997

By:

Mary, Y. Shyma;
Sheena Mary, Yohannan;
Thomas, Renjith;
Narayana, B.

Publication type:

Article

Adsorption of Phenothiazine Derivatives on Graphene – DFT, Docking and MD Simulation.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 5626, doi. 10.1080/10406638.2021.1946570

By:

Sheena Mary, Y.;
Shyma Mary, Y.

Publication type:

Article

Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 8, p. 5160, doi. 10.1080/10406638.2021.1924803

By:

Sheena Mary, Y.;
Shyma Mary, Y.;
Serdaroglu, Goncagül;
Kaya, Savaş;
Sarojini, B. K.;
Umamahesvari, H.;
Mohan, B. J.

Publication type:

Article

DFT Analysis and Molecular Docking Studies of the Cocrystals of Sulfathiazole-Theophylline and Sulfathiazole-Sulfanilamide.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 6, p. 3809, doi. 10.1080/10406638.2021.1873809

By:

Mary, Yohannan Sheena;
Mary, Yohannan Shyma

Publication type:

Article

Detailed Quantum Mechanical Studies on Three Bioactive Benzimidazole Derivatives and Their Raman Enhancement on Adsorption over Graphene Sheets.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2581, doi. 10.1080/10406638.2020.1852267

By:

Mary, Y. Shyma;
Kumar, Veena S.;
Mary, Y. Sheena;
K. S., Resmi;
Thomas, Renjith

Publication type:

Article

Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2076, doi. 10.1080/10406638.2020.1827270

By:

Al-Otaibi, Jamelah S.;
Almuqrin, Aljawhara H.;
Sheena Mary, Y.;
Mary, Y. Shyma;
Thomas, Renjith

Publication type:

Article

Detailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 4, p. 1260, doi. 10.1080/10406638.2020.1773876

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Thomas, Renjith;
Kaya, Savaş

Publication type:

Article

Theoretical Studies into the Spectral Characteristics, Biological Activity, and Photovoltaic Cell Efficiency of Four New Polycyclic Aromatic Chalcones.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 2, p. 608, doi. 10.1080/10406638.2020.1747097

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Thomas, Renjith;
Narayana, B.

Publication type:

Article

Structure, Spectral Features, Bioactivity and Light Harvesting Properties of Methyl and Dimethyl Anthracene: Experimental and First Principle Studies.

Published in:

Polycyclic Aromatic Compounds, 2021, v. 41, n. 9, p. 2003, doi. 10.1080/10406638.2019.1709083

By:

Rao, D. Jagadeeswara;
Mary, Y. Sheena;
Mary, Y. Shyma;
Resmi, K. S.;
Thomas, Renjith

Publication type:

Article

Spectroscopic and Theoretical Studies of Potential Anti-Inflammatory Polycyclic Aromatic Fluorophenyl Substituted Acyclic and Heterocyclic Analogues Synthesized from 4,4′-Difluorophenylchalcone.

Published in:

Polycyclic Aromatic Compounds, 2021, v. 41, n. 8, p. 1784, doi. 10.1080/10406638.2019.1699836

By:

Sheena Mary, Y.;
Shyma Mary, Y.;
Thomas, Renjith;
Resmi, K. S.;
Narayana, B.;
Samshuddin, S.;
Sarojini, B. K.

Publication type:

Article

Quantum Mechanical Studies of Three Aromatic Halogen-Substituted Bioactive Sulfonamidobenzoxazole Compounds with Potential Light Harvesting Properties.

Published in:

Polycyclic Aromatic Compounds, 2021, v. 41, n. 7, p. 1563, doi. 10.1080/10406638.2019.1689405

By:

Sheena Mary, Y.;
Ertan-Bolelli, Tugba;
Thomas, Renjith;
Krishnan, Akhil R.;
Bolelli, Kayhan;
Kasap, Esin Nagihan;
Onkol, Tijen;
Yildiz, Ilkay

Publication type:

Article

Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity.

Published in:

Polycyclic Aromatic Compounds, 2021, v. 41, n. 4, p. 825, doi. 10.1080/10406638.2019.1624974

By:

Mary, Y. Sheena;
Mary, Y. Shyma;
Thomas, Renjith;
Narayana, B.;
Samshuddin, S.;
Sarojini, B. K.;
Armaković, Stevan;
Armaković, Sanja J.;
Pillai, Girinath G.

Publication type:

Article