Publications by authors named "Subbiah Thamotharan"

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Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents.
Lamya H Al-Wahaibi, Annesha Chakraborty, Hanan M Hassan, Mohammed S M Abdelbaky, Santiago Garcia-Granda, Subbiah Thamotharan

Front Chem· December 2025

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Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 M inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis.
Annesha Chakraborty, Vignesh Krishnan, Subbiah Thamotharan

Mol Divers· August 2025

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Targeting dual substrate pockets of colistin resistance conferring MCR-1 of with natural products: insights from high throughput virtual screening and molecular dynamics simulations.
Sathish Kumar Marimuthu, Vigneshwar Ramakrishnan, Subbiah Thamotharan

J Biomol Struct Dyn· August 2025

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Small-Molecule:Polymer Composites for Transparent Films with Visible Emission.
Enrique Pérez-Gutiérrez, Franciso D Calvo, Miriam F Beristain, Perumal Venkatesan, Subbiah Thamotharan

J Fluoresc· June 2025

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Thiophene-Linked 1,2,4-Triazoles: Synthesis, Structural Insights and Antimicrobial and Chemotherapeutic Profiles.
Nada A El-Emam, Mahmoud B El-Ashmawy, Ahmed A B Mohamed, El-Sayed E Habib, Subbiah Thamotharan

Pharmaceuticals (Basel)· August 2024

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Deconstructive annulation mediated one-pot synthesis of xanthene derivatives.
Balasubramaniyam Manikandan, Subbiah Thamotharan, Olivier Blacque, Subramaniapillai Selva Ganesan

Org Biomol Chem· April 2024

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Comprehensive screening of marine metabolites against class B1 metallo-β-lactamases of using two-pronged approach.
Aathithya Diaz, Shripushkar G, Shruti Balaji, Jayapradha Ramakrishnan, Subbiah Thamotharan

J Biomol Struct Dyn· December 2023

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A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione--Mannich derivatives: bioactivity and molecular docking.
Lamya H Al-Wahaibi, Kowsalya Alagappan, Rosa M Gomila, Olivier Blacque, Antonio Frontera, Subbiah Thamotharan

RSC Adv· November 2023

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Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds.
Subbiah Thamotharan, M Judith Percino, Diego Mauricio Gil

Front Chem· November 2023

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Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses.
M Judith Percino, Mani Udayakumar, Margarita Cerón, Enrique Pérez-Gutiérrez, Perumal Venkatesan, Subbiah Thamotharan

Front Chem· June 2023

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Synthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds.
Eman T Warda, Mahmoud B El-Ashmawy, El-Sayed E Habib, Mohammed S M Abdelbaky, Santiago Garcia-Granda, Subbiah Thamotharan

Sci Rep· December 2022

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X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)--substituted Hydrazine-1-carbothioamides.
Lamya H Al-Wahaibi, Kowsalya Alagappan, Olivier Blacque, Ahmed A B Mohamed, Hanan M Hassan, Subbiah Thamotharan

Molecules· December 2022

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Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole -Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, 11β-HSD1 Molecular Docking and ADMET Prediction.
Lamya H Al-Wahaibi, Mario A Macías, Olivier Blacque, Luke S Zondagh, Jacques Joubert, Subbiah Thamotharan

Molecules· October 2022

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Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations.
Lamya H Al-Wahaibi, Sekar Karthikeyan, Olivier Blacque, Amal A El-Masry, Hanan M Hassan, Subbiah Thamotharan

ACS Omega· September 2022

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X-ray and theoretical investigation of ()-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)--(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.
Fatmah A M Al-Omary, Nikhila Chowdary Gude, Lamees S Al-Rasheed, Hamad N Alkahtani, Hanan M Hassan, Subbiah Thamotharan

J Biomol Struct Dyn· April 2022

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Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in '-(Adamantan-2-ylidene)hydrazide Derivatives.
Lamya H Al-Wahaibi, Karthick Vishal Asokan, Nora H Al-Shaalan, Samar S Tawfik, Hanan M Hassan, Subbiah Thamotharan

ACS Omega· March 2022

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Heteroleptic pincer palladium(II) complex coated orthopedic implants impede the AbaI/AbaR quorum sensing system and biofilm development by .
Sowndarya Jothipandiyan, Devarajan Suresh, Sankaran Venkatachalam Sankaran, Subbiah Thamotharan, Kumaravel Shanmugasundaram

Biofouling· January 2022

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Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl '-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis.
Aamal A Al-Mutairi, Kowsalya Alagappan, Olivier Blacque, Monirah A Al-Alshaikh, Ali A El-Emam, Subbiah Thamotharan

ACS Omega· October 2021

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Structural Insights of Three 2,4-Disubstituted Dihydropyrimidine-5-carbonitriles as Potential Dihydrofolate Reductase Inhibitors.
Lamya H Al-Wahaibi, Althaf Shaik, Mohammed A Elmorsy, Mohammed S M Abdelbaky, Santiago Garcia-Granda, Subbiah Thamotharan

Molecules· May 2021

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Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.
Lamya H Al-Wahaibi, Bavanandan Rahul, Ahmed A B Mohamed, Mohammed S M Abdelbaky, Santiago Garcia-Granda, Subbiah Thamotharan

ACS Omega· March 2021

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Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies.
Armando Castillo, Paulina Ceballos, Pilar Santos, Margarita Cerón, Perumal Venkatesan, Subbiah Thamotharan

Molecules· March 2021

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Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.
Lamya H Al-Wahaibi, Divya Sri Grandhi, Samar S Tawfik, Nora H Al-Shaalan, Mohammed A Elmorsy, Subbiah Thamotharan

ACS Omega· February 2021

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Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.
Lamya H Al-Wahaibi, Kushumita Chakraborty, Nora H Al-Shaalan, Mohamed Yehya Annavi Syed Majeed, Olivier Blacque, Subbiah Thamotharan

RSC Adv· October 2020

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The Maize () Mutation Alters Leaf Patterning through Increased Cytokinin Signaling.
Michael G Muszynski, Lindsay Moss-Taylor, Sivanandan Chudalayandi, James Cahill, Angel R Del Valle-Echevarria, Subbiah Thamotharan

Plant Cell· May 2020

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Substrate controlled, regioselective carbopalladation for the one-pot synthesis of C4-substituted tetrahydroisoquinoline analogues.
Singarajanahalli Mundarinti Krishna Reddy, Pavithira Suresh, Subbiah Thamotharan, Jagadeesh Babu Nanubolu, Surisetti Suresh

RSC Adv· April 2020

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