About Me
Dr. Sabir Ali Siddique is a Lecturer at the Institute of Chemistry, The Islamia University of Bahawalpur, Pakistan. He is a computational chemist working at the intersection of chemical physics, organic reactivity, materials science, and artificial intelligence. His research combines quantum-mechanical modelling, scientific computing, and data-driven methods to understand and predict the behaviour of molecules, chemical reactions, and functional materials for sustainable energy and environmental applications.
Dr. Siddique employs density functional theory (DFT), time-dependent DFT, periodic electronic-structure methods, molecular dynamics, atomistic simulation, and high-performance computing to investigate electronic structure, excited-state processes, charge transfer, adsorption, catalytic mechanisms, and structure–property relationships. His published research spans organic photovoltaics, nonlinear optical materials, dye-sensitised solar cells, non-fullerene acceptors, photocatalysis, hydrogen storage, electrocatalysis, and the computational design of molecular sensors for hazardous gases.
A central theme of his current research is the integration of first-principles calculations with interpretable machine learning. He develops data-driven models for organic reaction prediction, with particular emphasis on the regioselectivity and chemoselectivity of transition-metal-catalysed reactions. This work combines evidence-traceable reaction databases, chemically informed molecular and quantum descriptors, rigorous model validation, applicability-domain analysis, uncertainty quantification, and explainable artificial intelligence. In parallel, he applies DFT and machine learning to screen single-atom catalysts and two-dimensional materials for water splitting and the oxygen reduction reaction, linking electronic descriptors and reaction energetics with catalytic stability and performance.
His emerging research programme extends these approaches to the AI-guided design of organic cathode materials and the data-driven development of lower-toxicity polyurethane foams. These interdisciplinary directions integrate source-aware data curation, generative molecular design, interface modelling, multi-task learning, multi-objective optimisation, active learning, and prospective experimental validation. Collectively, they support his broader goal of developing trustworthy computational frameworks that connect molecular structure, reaction mechanisms, and materials performance with experimentally testable design decisions.
Dr. Siddique’s research has appeared in peer-reviewed journals, including several ranked in JCR Q1. He has supervised and co-supervised undergraduate and postgraduate researchers and collaborated with researchers in Pakistan and internationally across computational chemistry, catalysis, functional materials, and AI-assisted discovery. At IUB, he contributes to strengthening research capacity in computational chemistry and AI/ML through student mentoring, workflow development, and training in modern molecular-modelling and data-analysis methods.
His research vision is to unite first-principles simulation, chemical informatics, trustworthy artificial intelligence, and collaborative experimental validation to accelerate the discovery of sustainable molecules, catalytic systems, and functional materials.
Research Interest Keywords
Contact Info
Research Publication
1. Jawher Makhlouf, Kandasamy Saravanan, Muhammad Ashfaq, Laurent Jouffret, Youness El Bakri, Werner Kaminsky, Sabir Ali Siddique, Aseel Smerat, Adem Kilani, Rashad Al-Salahi. 2026. “Synthesis, crystal structures, optical properties and quantum chemical studies of novel organic–inorganic materials based on polyoxodecavanadate .” New Journal of Chemistry, Royal Society of Chemistry (RSC) 50. https://doi.org/10.1039/d6nj01321j
2. Sabir Ali Siddique, Kashaf Afzal, Muhammad Arshad, Ali Rauf, Muhammad Zahid Qureshi, Nida Ambreen, Madiha Saleem, Muhammad Bilal Ahmed Siddique. 2026. “Engineering hyperpolarizable coinage metal-functionalized P-flowers for next-generation photonic devices.” Journal of Molecular Graphics and Modelling, Elsevier BV 148. https://doi.org/10.1016/j.jmgm.2026.109535
3. Jawher Makhlouf, Khaoula Abidi, Ottah Daniel Chukwuemeka, Runde Musa, Youness El Bakri, Muhammad Ashfaq, Sabir Ali Siddique*, Aseel Smerat, Arto Valkonen, Wajda Smirani, Rashad Al-Salahi. 2026. “A novel nickel(II) complex bearing 1-ethylpiperazine: Preparation, crystal structure investigation, in vitro DPPH·+ and ABTS·+ studies targeting cancer receptors.” Journal of Molecular Structure, Elsevier BV 1376. 10.1016/j.molstruc.2026.147092
4. Sabir Ali Siddique , Rabia Bashir, Muntaha Abid, Muhammad Zahid Qureshi, Muhammad Imran, Abdul Rauf, Muhammad Arshad, Muhammad Bilal Ahmed Siddique,. 2026. “Dopant-driven photonic nonlinear optical responses in Mg4O3 electrides .” Royal Society of Chemistry (RSC) 16. https://doi.org/10.1039/d6ra03316d
5. Shaaban K Mohamed, Sabir Ali Siddique*, Muhammad Sarfraz, Etify A Bakhite, Suzan Abuelhassan, Islam S Marae, Abdelhamid AE Soliman, Esraa Khamies, Aseel Smerat, Basma AA Balboul, Joel T Mague, Youness El Bakri. 2026. “Synthesis, Structural, Electronic, and Medicinal Characterization of a Thiophene-Bearing Polycyclic Compound: An Approach to Discover Potential Lead Compounds for Precision Cancer Therapy.” ChemistrySelect, Wiley 11. https://doi.org/10.1002/slct.202502334
6. Sabir Ali Siddique#, Shanza Fatima, Muhammad Bilal Ahmed Siddique, Ejaz Ahmed, Rahman Shah Zaib Saleem, Muhammad Arshad. 2026. “Quantum chemical engineering of enhanced nonlinear optical responses in alkali metal-doped diazadioxacirculenes for molecular photonics.” Journal of Molecular Graphics and Modelling, Elsevier BV 142. https://doi.org/10.1016/j.jmgm.2025.109229
7. Muhammad Sarfraz, Danish Ali, Muhammad Ayyaz, Sabir Ali Siddique. 2026. “Indirubin Derivatives: Synthesis, Physicochemical Profiling, Toxicity Assessment, and Molecular Docking Investigations Against EGFR and HIV Target Substrates.” ChemistrySelect, Wiley 11. https://doi.org/10.1002/slct.202505251
8. Jawher Makhlouf, Sabir Ali Siddique, Youness El Bakri, Arto Valkonen, Hatem A Abuelizz, Rashad Al-Salahi, Wajda Smirani Sta. 2025. “Crystal engineering of Cu(II) coordination polymer: optical properties and theoretical studies.” Inorganic Chemistry Communications, Elsevier BV 181. https://doi.org/10.1016/j.inoche.2025.115298
9. Surayyo R Razzaqova, Sabir Ali Siddique, Jamoliddin N Todjiyev, Shakhnoza A Kadirova, Dilnoza S Rakhmonova, Aziz B Ibragimov, Adkhamjon S Normamatov, Abror Kh Ruzmetov, Yuldosh Yu Yakubov, Bakhtiyar T Ibragimov, C Balakrishnan, Hatem A Abuelizz, Rashad Al. 2025. “Synthesis, X-ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2-Aminobenzoxazole.” ChemistrySelect, Wiley 10. https://doi.org/10.1002/slct.202500087
10. Asad Ullah, Muhammad Arif Ali, Sabir Ali Siddique, Muhammad Ibrahim, Hong Liang Xu, Abdul Rauf, Amal M Al-Mohaimeed, Wedad A Al-Onazi, Muhammad Arshad. 2025. “Quantum Chemical Insights into Metal-Ion Enhanced NLO Response of a Fluorescent Probe for Advanced Sensing Application.” Journal of Fluorescence, Springer Science and Business Media LLC 35. https://doi.org/10.1007/s10895-025-04382-z
11. Youness El Bakri, Sabir Ali Siddique, Shaaban K Mohamed, Muhammad Sarfraz, Etify A Bakhite, Suzan Abuelhassan, Islam S Marae, Shaban AA Abdel?Raheem, Rashad Al?Salahi, Joel T Mague. 2025. “Design, Synthesis, Structural Characterization, and Computational Evaluation of a Novel Isoquinoline Derivative as a Promising Anticancer Agent.” ChemistrySelect, Wiley 10. https://doi.org/10.1002/slct.202502211
12. Sabir Ali Siddique*, Shaaban K Mohamed, Muhammad Sarfraz, Etify A Bakhite, Islam S Marae, Abdelhamid AE Soliman, Esraa Khamies, Ahmed F Selim, Maha QM Qahtan, Hatem A Abuelizz, Rashad Al-Salahi, Joel T Mague, Youness El Bakri. 2025. “Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold.” Molecular Physics, Informa UK Limited 123. https://doi.org/10.1080/00268976.2024.2448566
13. Shaaban K Mohamed, Sabir Ali Siddique, Sabry HH Younes, Sahar EM Elgarhy, Rashad Al-Salahi, Hatem A Abuelizz, Joel T Mague, Eman MM Abdel-Raheem, Youness El Bakri. 2025. “Synthesis, crystallographic analysis, and nonlinear optical properties of a novel thiosemicarbazone derivative: A DFT study.” Journal of Molecular Structure, Elsevier BV 1348. https://doi.org/10.1016/j.molstruc.2025.143597
14. Malahat Kurbanova, Sabir Ali Siddique, Muhammad Ashfaq, Subramani Karthikeyan, Arzu Sadigova, Abel Maharramov, Suraj N Mali, Hatem A Abuelizz, Rashad Al-Salahi, Youness El Bakri, Suman Adhikari. 2025. “DFT Study, Molecular Docking, and Dynamics Simulation of Hydrazone-Based Compound.” Physics of the Solid State, Springer Nature (Pleiades Publishing Ltd) 67. https://doi.org/10.1134/S106378342560102X
15. Muhammad Adnan, Iqra Munir, Riaz Hussain, Zobia Irshad, Riaz Hussain, Sabir Ali Siddique, Hany W Darwish. 2024. “Role of Near-IR Sensitive Asymmetric A–DA'D–?–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight.” Journal of Computational Biophysics and Chemistry 24. https://doi.org/10.1142/S2737416524500546
16. Sabir Ali Siddique, Babar Ali, Muhammad Bilal Ahmed Siddique, Ali Rauf, Riaz Hussain, Muhmmad Arif Ali, Tariq Mahmood, Sadia Altaf, Abdul Rauf, Seham JF Alanazi, Amal M Al-Mohaimeed, Xin Liu, Muhmmad Arshad. 2024. “Discovery of pyrrole-triphenylamine based novel organic sensitizers for dye-sensitized solar cells: A first principal study.” Materials Science in Semiconductor Processing, Elsevier BV 174. https://doi.org/10.1016/j.mssp.2024.108173
17. Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Ejaz Ahmed, Asad Ullah, Ali Rauf, Muhammad Arif Ali, Tariq Mahmood, Abdul Rauf, Muhammad Arshad. 2024. “Quantum chemical investigation for enhanced electrochemical sensing of toxic gases by hexaazaphenH2.” New Journal of Chemistry, The Royal Society of Chemistry (RSC) 48. https://doi.org/10.1039/D4NJ02845G
18. Muhammad Ayyaz, Muhammad Sarfraz, Muhammad Arshad, Asma Yaqoob, Sabir Ali Siddique, Safdar Hussain, Muhammad Arif Ali, Ashfaq Mahmood Qureshi, Abdul Rauf. 2024. “Design, synthesis, in-vitro biological screening and in-silico studies of 2-thioxodihydropyrimidinone based new aminomethylene scaffolds.” Journal of Molecular Structure, Elsevier BV 1299. https://doi.org/10.1016/j.molstruc.2023.137153
19. Muhammad Sarfraz, Muhammad Ayyaz, Abdul Rauf, Asma Yaqoob, Muhammad Arif Ali, Sabir Ali Siddique, Ashfaq Mahmood Qureshi, Muhammad Hassan Sarfraz, Reem M Aljowaie, Saeedah Musaed Almutairi, Muhammad Arshad. 2024. “New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease MPro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies.” ACS omega, American Chemical Society (ACS) 9. https://doi.org/10.1021/acsomega.3c09393
20. Youness El Bakri, Sabir Ali Siddique*, Shaaban K Mohamed, Muhammad Sarfraz, Hatem A Abuelizz, Rashad Al-Salahi, Joel T Mague, Eman A Ahmed. 2024. “Synthesis, investigation of the crystal structure, DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds.” New Journal of Chemistrym, The Royal Society of Chemistry (RSC) 48. https://doi.org/10.1039/D4NJ01839G
21. Shaaban K Mohamed, Sabir Ali Siddique*, Subramani Karthikeyan, Eman A Ahmed, Omran A Omran, Joel T Mague, Rashad Al-Salahi, Youness El Bakri. 2024. “Synthesis, X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR.” Journal of Biomolecular Structure and Dynamics, Taylor & Francis, Informa UK Limited 43. https://doi.org/10.1080/07391102.2024.2314268
22. Wajiha Akbar, Shahana Ehsan, Sabir Ali Siddique*, Muhammad Sarfraz, Faiqa Shaheen, Ayesha Shafqat, Muhammad Bilal Ahmed Siddique, Ayesha Saeed, Rashad Al-Salahi, Youness El Bakri. 2024. “Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N2,N4,N6-Trisubstituted-1,3,5-triazines.” ACS omega, American Chemical Society (ACS) 9. https://doi.org/10.1021/acsomega.4c01980
23. Galiya R Tajieva, Sabir Ali Siddique*, Aziz B Ibragimov, Shaaban K Mohamed, Mavlyuda R Ibragimova, Hatem A Abuelizz, Rashad Al-Salahi, Jamshid M Ashurov, Bakhtiyar T Ibragimov, Junkuo Gao, Youness El Bakri. 2024. “Synthesis and characterization of novel quinaldic acid based Ni, Fe, and Cr Complexes: A computational and experimental study.” Inorganic Chemistry Communications, Elsevier BV 166. https://doi.org/10.1016/j.inoche.2024.112590
24. Muhammad Adnan, Muhammad Faisal, Riaz Hussain, Muhammad Usman Khan, Junaid Yaqoob, Fakhar Hussain, Sabir Ali Siddique, Umar Farooq, Churl-Hee Cho, Jongchul Lim. 2023. “Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications.” Journal of Computational Biophysics and Chemistry, World Scientific Publishing Company 22. https://doi.org/10.1142/S2737416523500370
25. Babar Ali#, Sabir Ali Siddique#, Muhammad Bilal Ahmed Siddique, Sami Ullah, Muhammad Arif Ali, Abdul Rauf, Muhammad Arshad Kamran, Muhammad Arshad. 2023. “Insight on the structural, electronic, and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications.” Journal of Molecular Graphics and Modelling, Elsevier BV 125. https://doi.org/10.1016/j.jmgm.2023.108603
26. Muhammad Adnan, Qandeel Fatima, Zobia Irshad, Riaz Hussain, Junaid Yaqoob, Muhammad Usman Khan, Nooruddin Ansari, Sabir Ali Siddique, Jongchul Lim. 2023. “Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskites Solar cells.” Journal of Computational Biophysics and Chemistry, World Scientific Pub Co Pte Ltd 22. https://doi.org/10.1142/S2737416523420012
27. Humera Baig, Rimsha Irfan, Alvina Rasool, Syed Zajif Hussain, Sabir Ali Siddique, Javed Iqbal, Meshari Alazmi, Nawaf Alshammari, Amira Alazmi, Amer AlGhadhban, Abdel Moneim E Sulieman, Kamaleldin B Said, Rahman Shah Zaib Saleem. 2023. “Synthesis, photophysical, voltammetric, and DFT studies of 4-aminochalones.” Journal of Photochemistry and Photobiology A: Chemistry, Elsevier BV 442. https://doi.org/10.1016/j.jphotochem.2023.114790
28. Youness El Bakri, Malahat Kurbanova, Sabir Ali Siddique, Subramani Karthikeyan, Abel Maharramov, Nacaf Ramazanzade. 2023. “Synthesis, virtual screening, and computational approach of 6-(4-metoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR).” Journal of Molecular Structure, Elsevier BV 1286. https://doi.org/10.1016/j.molstruc.2023.135623
29. Youness El Bakri, Malahat Musrat Kurbanova, Sabir Ali Siddique, Sajjad Ahmad, Souraya Goumri-Said. 2022. “One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach.” Arabian Journal of Chemistry, Scientific Scholar 15. https://doi.org/10.1016/j.arabjc.2022.104230
30. Sabir Ali Siddique#, Hasnain Sajid#, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran, Tariq Mahmood. 2022. “DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases.” Computational and Theoretical Chemistry, Elsevier BV 1211. https://doi.org/10.1016/j.comptc.2022.113694
31. Sabir Ali Siddique, Sadia Altaf, Ejaz Ahmed, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Abdul Rauf, Muhammad Arshad. 2022. “Discovery of versatile bat-shaped acceptor materials for high-performance organic solar cells - a DFT approach.” International Journal of Energy Research, Wiley 46. https://doi.org/10.1002/er.8049
32. Sabir Ali Siddique#, Hasnain Sajid#, Mazhar Amjad Gilani, Ejaz Ahmed, Muhammad Arshad, Tariq Mahmood. 2022. “Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations.” Computational and Theoretical Chemistry, Elsevier BV 1209. https://doi.org/10.1016/j.comptc.2022.113606
33. Faheem Abbas, Usman Ali, Aqsa Tallat, Hafiz Muhammad Rizwan Ahmad, Sabir Ali Siddique, Zonish Zeb, Muhammad Bilal Ahmed Siddique. 2022. “An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches.” Chemical Papers, Springer 76. https://doi.org/10.1007/s11696-022-02224-x
34. Sabir Ali Siddique, Muhammad Usman Alvi, Muhammad Yasir Mehboob, Babar Ali, Abdul Rauf, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Muhammad Arshad, Xin Liu. 2021. “Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications.” Computational and Theoretical Chemistry, Elsevier BV 1205. https://doi.org/10.1016/j.comptc.2021.113454
35. Madiha Batool, Shazia Khurshid, Walid M Daoush, Sabir Ali Siddique*, Tariq Nadeem. 2021. “Green Synthesis and Biomedical Applications of ZnO Nanoparticles: Role of PEGylated-ZnO Nanoparticles as Doxorubicin Drug Carrier against MDA-MB-231(TNBC) Cells Line.” Crystals, MDPI AG 11. https://doi.org/10.3390/cryst11040344
36. Madiha Batool, Shazia Khurshid, Zahid Qureshi, Ali Hassan, Muhammad Bilal Ahmed Siddique, Sabir Ali Siddique*. 2021. “Study of biogenically fabricated transition metal oxides nanoparticles on oral cavity infectious microbial strains.” Inorganic and Nano-Metal Chemistry, Informa UK Limited 51. https://doi.org/10.1080/24701556.2020.1811729
37. Maria Akram, Sabir Ali Siddique*, Javed Iqbal, Riaz Hussain, Muhammad Yasir Mehboob, Muhammad Bilal Ahmed Siddique, Babar Ali, Ayesha Hanif, Muhammad Sajid, Sana Shoukat. 2021. “End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells.” Computational and Theoretical Chemistry, Elsevier BV 1201. https://doi.org/10.1016/j.comptc.2021.113242
38. Sabir Ali Siddique, Muhammad Arshad, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique, Xin Liu. 2021. “Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study.” RSC Advances, Royal Society of Chemistry (RSC) 11. https://doi.org/10.1039/D1RA04529F
39. Muhammad Bilal Ahmed Siddique, Riaz Hussain, Sabir Ali Siddique, Muhammad Yasir Mehboob, Zobia Irshad, Javed Iqbal, Muhammad Adnan. 2020. “Designing Triphenylamine Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells.” ChemistrySelect, Wiley 5. https://doi.org/10.1002/slct.202001989
40. Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Muhammad Yasir Mehboob, Zobia Irshad, Muhammad Adnan. 2020. “Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells.” Computational and Theoretical Chemistry, Elsevier BV 1191. https://doi.org/10.1016/j.comptc.2020.113045
Research and Development Projects
1. Machine Learning-Based Predictive Modelling for Metal-Catalysed Reactions
With: School of Chemistry and Chemical Engineering, Shandong University, China (2025-08 - 2027-09)
This project investigates the use of computational chemistry and machine learning to understand and predict selectivity in metal-catalysed reactions. It seeks to identify general relationships between molecular characteristics, reaction environments, and catalytic outcomes, supporting more rational and efficient reaction design. Specific datasets, reaction systems, molecular representations, descriptor-development strategies, modelling architectures, and validation protocols remain confidential and will be disclosed only through authorised research outputs.
The Islamia University of Bahawalpur was established in the year 1975 by upgrading historical institute of the Jamia Abbasia.
