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1 . Academic Journal
Identification and in-vitro analysis of potential proteasome inhibitors targeting PSMβ5 for multiple myeloma
저자
by
Yadav, Rohitash
;
Nath, Uttam Kumar
;
Celik, Ismail
;
Handu, Shailendra
;
Jain, Neeraj
, et al.
소스
In
Biomedicine & Pharmacotherapy
January 2023 157
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7 . Academic Journal
Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations
저자
by
Rudrapal, Mithun
;
Celik, Ismail
;
Khan, Johra
;
Ansari, Mohammad Azam
;
Alomary, Mohammad N.
, et al.
소스
In
Journal of King Saud University - Science
April 2022 34(3)
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7 . Academic Journal
Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents
저자
by
Çevik, Ulviye Acar
;
Celik, Ismail
;
Işık, Ayşen
;
Pillai, Renjith Raveendran
;
Tallei, Trina Ekawati
, et al.
소스
In
Journal of Molecular Structure
15 March 2022 1252
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7 . Academic Journal
Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages – Reactivity, spectroscopic and SERS analysis
저자
by
Al-Otaibi, Jamelah S.
;
Mary, Y. Sheena
;
Mary, Y. Shyma
;
Ullah, Zakir
;
Yadav, Rohitash
, et al.
소스
In
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
5 March 2022 268
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7 . Academic Journal
Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of a thiadiazole derivative with anti-tumor activities
저자
by
Al-Wahaibi, Lamya H.
;
Mary, Y. Sheena
;
Shyma Mary, Y.
;
Al-Mutairi, Aamal A.
;
Hassan, Hanan M.
, et al.
소스
In
Journal of Molecular Liquids
15 February 2022 348
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7 . Academic Journal
Structural and reactivity studies of pravadoline –An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation
저자
by
Al-Otaibi, Jamelah S.
;
Mary, Y. Sheena
;
Mary, Y. Shyma
;
Yadav, Rohitash
.
소스
In
Journal of Molecular Structure
5 December 2021 1245
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6 . Academic Journal
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
저자
by
Yadav, Rohitash
;
Hasan, Shazia
;
Mahato, Sumit
;
Celik, Ismail
;
Mary, Y.S.
, et al.
소스
In
Journal of Molecular Liquids
15 November 2021 342
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7 . Academic Journal
Genomic variation and point mutations analysis of Indian COVID-19 patient samples submitted in GISAID database
저자
by
Mudgal, Shikha
;
Yadav, Rohitash
;
Haokip, Hoineiting Rebecca
;
Pandit, Ananya
;
Mary, Y. Sheena
.
소스
In
Journal of the Indian Chemical Society
October 2021 98(10)
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7 . Academic Journal
Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations
저자
by
Mary, Y. Sheena
;
Mary, Y. Shyma
;
Armaković, Stevan
;
Armaković, Sanja J.
;
Yadav, Rohitash
, et al.
소스
In
Journal of Molecular Liquids
1 August 2021 335
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7 . Academic Journal
Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
저자
by
Mary, Y. Sheena
;
Mary, Y. Shyma
;
Rad, Ali Shokuhi
;
Yadav, Rohitash
;
Celik, Ismail
, et al.
소스
In
Journal of Molecular Liquids
15 May 2021 330
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