Y. Sheena Mary

Overview

Best Publications

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

  Unknown

  156
  Citations

• FT-IR, FT-raman and SERS spectra of L-proline

  Y. Sheena Mary;L. Ushakumari;B. Harikumar;H. Tresa Varghese

  116
  Citations

• An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

  Unknown

  108
  Citations

• Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

  Renjith Thomas;Y. Sheena Mary;K.S. Resmi;B. Narayana

  103
  Citations

• Synthesis, characterization and biological investigation of glycine-based sulfonamide derivative and its complex: Vibration assignment, HOMO – LUMO analysis, MEP and molecular docking

  Parvaneh Shafieyoon;Ebrahim Mehdipour;Y. Sheena Mary

  100
  Citations

• Molecular structure, FT-IR, vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

  Y. Sheena Mary;C. Yohannan Panicker;M. Sapnakumari;B. Narayana

  98
  Citations

• Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound

  Veena S. Kumar;Y. Sheena Mary;Kiran Pradhan;Dhiraj Brahman

  93
  Citations

• FT-IR, FT-Raman, SERS and computational study of 5-ethylsulphonyl-2-(o-chlorobenzyl)benzoxazole

  Y. Sheena Mary;K. Raju;Ilkay Yildiz;Ozlem Temiz-Arpaci

  93
  Citations

• Two neoteric pyrazole compounds as potential anti-cancer agents: Synthesis, electronic structure, physico-chemical properties and docking analysis

  Renjith Thomas;Y. Sheena Mary;K.S. Resmi;B. Narayana

  91
  Citations

• Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one by HF and density functional methods.

  Y. Sheena Mary;C. Yohannan Panicker;P.L. Anto;M. Sapnakumari

  88
  Citations

• Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x=4,5, y=2/1 and M=Au/Ni/Cu) using DFT/SERS analysis

  Unknown

  82
  Citations

• Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2

  Unknown

  82
  Citations

• Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

  Reem I. Al-Wabli;K.S. Resmi;Y. Sheena Mary;C. Yohannan Panicker

  80
  Citations

• FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of 1-(3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone

  Y. Sheena Mary;C. Yohannan Panicker;M. Sapnakumari;B. Narayana

  77
  Citations

• DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide

  Adel S. El-Azab;Adel S. El-Azab;Y. Sheena Mary;C. Yohannan Panicker;Alaa A.-M. Abdel-Aziz;Alaa A.-M. Abdel-Aziz

  75
  Citations

• Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

  Shargina Beegum;Y. Sheena Mary;Y. Shyma Mary;Renjith Thomas

  73
  Citations

• Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide

  Y. Sheena Mary;Hema Tresa Varghese;C. Yohannan Panicker;M. Girisha

  70
  Citations

• Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

  Y. Sheena Mary;Y. Shyma Mary;Stevan Armaković;Sanja J. Armaković

  69
  Citations

• Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

  T. Pooventhiran;Utsab Bhattacharyya;D. Jagadeeswara Rao;Vivek Chandramohan

  66
  Citations

• Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

  Renjith Thomas;Mossaraf Hossain;Y. Sheena Mary;K.S. Resmi

  65
  Citations

• Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene

  G. Venkatesh;C. Kamal;P. Vennila;M. Govindaraju

  60
  Citations

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

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

  57
  Citations

• Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

  Mossaraf Hossain;Renjith Thomas;Y. Sheena Mary;K.S.Resmi

  57
  Citations

• Spectroscopic investigations, NBO, HOMO-LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione , a potential bioactive agent

  Fatmah A.M. Al-Omary;Y. Sheena Mary;C. Yohannan Panicker;Ali A. El-Emam

  50
  Citations