Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis

Ahlam Roufieda Guerroudj, Ehsan Ullah Mughal, Nafeesa Naeem, Amina Sadiq, Jabir H. Al-Fahemi, Basim H. Asghar, Nourdine Boukabcha, Abdelkader Chouaih and Saleh A. Ahmed

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 313, 124093
DOI: 10.1016/j.saa.2024.124093

Exploring Graphitic Carbon Nitride as Novel Drug Delivery System for Hesperetin (Anticancer Drug): Insights From DFT Calculations and Molecular Dynamics Simulations

Mubashar Ilyas, Maroof Ahmad Khan, Shehwas Kalsoom, Muhammad Abbas, Mehvish Perveen, Javed Iqbal, Shabbir Muhammad and Hui Li

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70018

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

Mubashar Ilyas, Shabbir Muhammad, Javed Iqbal, Saniyah Amin, Abdullah G. Al-Sehemi, H. Algarni, Saleh S. Alarfaji, Mohammad Y. Alshahrani and Khurshid Ayub

Chem. Pap., 2022, 76, 6271
DOI: 10.1007/s11696-022-02298-7

Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique

Ali Raza ayub, Muhammad Zeshan, Maroof Ahmad Khan, Shehwas kalsoom, Salba Arshad, Naila Ghani, Muhammad Ateeb, Muhammad Umar Dad, Mohammad Mahtab Alam, Khurshid Ayub and Javed Iqbal

J Inorg Organomet Polym, 2023, 33, 2681
DOI: 10.1007/s10904-023-02712-x

Exploring the interaction between graphyne and Purinethol: A DFT study of drug loading capacity

Rahadian Zainul, Abdulrahman Qais Khaleel, Hanan Hassan Ahmed, Soumya V Menon, Junainah Abd Hamid, Arwa Omar Al Khatib, Aseel M. Aljeboree and Ahmed Elawady

Computational and Theoretical Chemistry, 2024, 1238, 114731
DOI: 10.1016/j.comptc.2024.114731

Host-guest coupling to potentially increase the bio-accessibility of 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea by nanocarrier graphyne for brain tumor therapy, a comprehensive quantum mechanics study

Maroof Ahmad khan, Shehwas kalsoom, Ali Raza Ayub, Mubashar Ilyas, Noor Hassan, Kanwal Irshad, Muhammad Zeshan, Salba Arshad, Muhammad Nauman Zahid, Ahmed Abd El-Fattah and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2023, 123, 108517
DOI: 10.1016/j.jmgm.2023.108517

Melioration of Paddy Straw to produce cellulase-free xylanase and bioactives under Solid State Fermentation and deciphering its impact by Life Cycle Assessment

Garima Singh, Saurabh Samuchiwal, P. Hariprasad and Satyawati Sharma

Bioresource Technology, 2022, 360, 127493
DOI: 10.1016/j.biortech.2022.127493

Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory

Innocent Benjamin, Bassey O. Ekpong, Hewa Y. Abdullah, Ernest C. Agwamba, Isaac A. Anyambula, S. Adeyinka Adedapo and Hitler Louis

Materials Science in Semiconductor Processing, 2024, 174, 108245
DOI: 10.1016/j.mssp.2024.108245

In-silico optimization of resveratrol interaction with nano-borophene: A DFT-guided study of supramolecular artistry

Maroof Ahmad Khan, Mubashar Ilyas, Shehwas Kalsoom, Muhammad Abbas, Hafiz Muhammad Zohaib, Mudassar Ilyas, Faryal Nazar Balouch, Mohsin Rasheed and Javed Iqbal

Computational Biology and Chemistry, 2024, 112, 108179
DOI: 10.1016/j.compbiolchem.2024.108179

The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine

Tarun Chaudhary, Manoj Kumar Chaudhary, Sudha Jain, Poonam Tandon and Bhawani Datt Joshi

Journal of Molecular Liquids, 2023, 391, 123212
DOI: 10.1016/j.molliq.2023.123212

Mechanistic Insights into How the Single Point Mutation Change the Autoantibody Repertoire

Zhong Ni, Fangyuan Song, Huimin Zhou, Ying Xu, Zhiguo Wang and Dongfeng Chen

Protein J, 2024, 43, 683
DOI: 10.1007/s10930-024-10225-w

A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer

Mehvish Perveen, Lubna Noreen, Muhammad Waqas, Rana Farhat Mehmood, Javed Iqbal, Sidra Manzoor, Sidra Nazir, Ahmed M. Shawky and Rasheed Ahmad Khera

Journal of Molecular Graphics and Modelling, 2023, 124, 108537
DOI: 10.1016/j.jmgm.2023.108537

Self-assembly for hybrid biomaterial of uridine monophosphate to enhance the optical phenomena

Maroof Ahmad Khan, Yanhong Zhu, Shehwas Kalsoom, Mubashar Ilyas, Maria Zernab, Muhammad Ashraf, Muhammad Javed Iqbal, Muhammad Younis, Pengfei Wang, Umer Younis, Javed Iqbal and Hui Li

Chem. Pap., 2023, 77, 1843
DOI: 10.1007/s11696-022-02556-8

Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery

Ayman M. Al-Qaaneh, Munthar Kadhim Abosaoda, Lalji Baldaniya, Junainah Abd Hamid, A. Sabarivani, Rajashree Panigrahi, Aman Shankhyan, M.F. Alajmi and Mounir M. Bekhit

Computational Biology and Chemistry, 2025, 115, 108369
DOI: 10.1016/j.compbiolchem.2025.108369

Controlled supramolecular interactions for targeted release of Amiodarone drug through Graphyne to treat cardiovascular diseases: An in silico study

Mehvish Perveen, N.M.A. Hadia, Asima Noreen, Rana Farhat Mehmood, Samia nasr, I.S. Yahia, Rasheed Ahmad Khera and Javed Iqbal

Journal of Molecular Graphics and Modelling, 2023, 121, 108452
DOI: 10.1016/j.jmgm.2023.108452

RETRACTED: Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Hitler Louis, Destiny E. Charlie, Ismail O. Amodu, Innocent Benjamin, Terkumbur E. Gber, Ernest C. Agwamba and Adedapo S. Adeyinka

ACS Omega, 2022, 7, 35118
DOI: 10.1021/acsomega.2c04044

A comprehensive analysis of electronic transitions in naphthalene and perylene diimide derivatives through computational methods

Wajid Hussain, Muhammad Shahid Iqbal, Hui Li, Muhammad Sulaman, Honglian Guo, Chuanbo Li, Yahya Sandali, Ahmad Irfan and Hafiz Saqib Ali

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27223

Structural insights and electronic properties of piperidine derivatives: a DFT and MD simulation approach

Mehdi Damou, Abdulaziz M. Almohyawi, Ehsan Ullah Mughal, Nafeesa Naeem, Nermeen Saeed Abbas, Amina Sadiq and Saleh A. Ahmed

Struct Chem, 2025
DOI: 10.1007/s11224-025-02510-w