Personal information

Computational Chemistry, Drug Discovery, Machine Learning, DFT Studies, Medicinal Chemistry, Materials Chemistry, Chemo-informatics
Pakistan

Biography

I am a dedicated researcher at the forefront of computational chemistry and drug discovery, driven by a passion for transforming cutting-edge science into real-world applications. Having a comprehensive research experience from the H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences (ICCBS), University of Karachi, my work revolves around harnessing computational methodologies to decipher intricate molecular interactions, identify novel drug candidates, and advance innovations in healthcare and materials science.

With an M.Phil. in Computational Chemistry, my expertise spans multiple domains, including machine learning-driven drug discovery, structure-based investigation of novel kinase inhibitors, computational medicinal chemistry and computational materials science. My research contributions have been recognized through publications in esteemed scientific journals (see my publications).

I specialize in deep learning, molecular dynamics simulations, density functional theory (DFT), and advanced computational chemistry software, bringing a multidisciplinary approach to problem-solving. My professional journey has been defined by an eagerness to explore new frontiers in drug discovery, materials science, and computational modeling.

I am always open to collaborations, knowledge exchange, and interdisciplinary research opportunities—let’s connect and drive innovation together!

Activities

Education and qualifications (2)

University of Karachi: Karachi, PK

2021-09 to 2024-05 | M. Phil in Chemistry (H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences)
Education
Source: Self-asserted source
Muhammad Shafiq

Bahauddin Zakariya University: Multan, Punjab, PK

2017-10 to 2021-06 | BS in Chemistry (Institute of Chemical Sciences)
Education
Source: Self-asserted source
Muhammad Shafiq

Works (12)

First principles exploration of AlN with biphenylene network nanostructure as a potential green anode for Li-ion batteries

Journal of Energy Storage
2025-03 | Journal article
Part of ISSN: 2352-152X
Contributors: Muhammad Huzaifa; Muhammad Shafiq; Mohammad Nur-e-Alam; Aftab Ahmed; Zaheer Ul-Haq
Source: Self-asserted source
Muhammad Shafiq

Drug likeliness, pharmacokinetics profiling and efficacy of Polyscias fulva bioactive compounds in the management of uterine fibroids; An Integrative in silico and in vivo approach

Journal of Molecular Graphics and Modelling
2025-02 | Journal article
Part of ISSN: 1093-3263
Contributors: Kenedy Kiyimba; Lincoln Munyendo; Samuel Baker Obakiro; Yahaya Gavamukulya; Ayaz ahmed; Mohammed Iqbal Choudhary; Muhammad Shafiq; Zaheer Ul-Haq; Eric Guantai
Source: Self-asserted source
Muhammad Shafiq

Monolayered π-d conjugated metal-2,3,5,6-tetraamino-1,4-benzoquinone coordination polymers as potential cathode materials for Li-ion batteries

Journal of Energy Storage
2025-02 | Journal article
Part of ISSN: 2352-152X
Contributors: Muhammad Huzaifa; Muhammad Shafiq; Mohammad Nur-e-Alam; Caterina Cocchi; Zaheer Ul-Haq
Source: Self-asserted source
Muhammad Shafiq

Galegine, a Bioprivileged Alkaloid from Tithonia tubaeformis: Antipyretic Activity Insights

Current Topics in Medicinal Chemistry
2025-01-29 | Journal article
Part of ISSN: 1568-0266
Contributors: Noor Ul Ain Nawaz; Muhammad Saeed; Shaheen Faizi; Irfan Ali; Muhammad Shafiq; Muhammad Shahid; Fazle Rabbi; Fahim Ullah Khan; Rabeea Sharif; Zaheer Ul-Haq et al.
Source: Self-asserted source
Muhammad Shafiq

Uncovering the Binding Mechanism of Mutated Omicron Variants via Computational Strategies

ACS Omega
2025-01-28 | Journal article
Contributors: Sajjad Haider; Nadeem Ahmad; Muhammad Shafiq; Ali Raza Siddiqui; Mohammad Nur-e-Alam; Aftab Ahmed; Zaheer Ul-Haq
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Crossref

Au-Decorated Ti3C2 MXene Sensor for Enhanced Detection of Gaseous Toxins (CO, COCl2, H2S, NH3, NO2): A DFT Study

ACS Omega
2025-01-14 | Journal article
Contributors: Muhammad Huzaifa; Muhammad Shafiq; Nida Ali; Caterina Cocchi; Mohammad Nur-e-Alam; Zaheer Ul-Haq
Source: check_circle
Crossref

Synthesis of multifunctional di-cationic ionic liquids: Unveiling antibacterial activity across diverse strains

AIP Advances
2024-12-01 | Journal article
Contributors: Ayesha Kanwal; Amina Arshad; Bushra Younas; Muslum Demir; Sajjad Haider; Muhammad Shafiq; Zaheer Ul-Haq; Kamran Alam; Mudassir Iqbal
Source: check_circle
Crossref

Exploring the Mechanism of Action of Spirooxindoles as a Class of CDK2 Inhibitors: A Structure-based Computational Approach

Physical Chemistry Chemical Physics
2024-05-13 | Journal article
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Contributors: Muhammad Ikhlas Abdjan; Muhammad Shafiq; Dmitry  Nerukh; Mohammad Nur-e-Alam; Zaheer Ul-Haq
Source: Self-asserted source
Muhammad Shafiq
grade
Preferred source (of 2)‎

Evaluation of chalcones as new glycogen phosphorylase inhibitors – an in-vitro and in-silico approach

Natural Product Research
2024-03-05 | Journal article
Part of ISSN: 1478-6419
Part of ISSN: 1478-6427
Contributors: Talal Ahmed Awad; Fatima Alfatih; Muhammad Shafiq; Mohnad Abdalla; Samia T. Al-Shouli; Amani Bashir; Maaweya E. Awadalla; Hassan A. Alhazmi; Mohammed Albratty; Hafiz A. Makeen et al.
Source: Self-asserted source
Muhammad Shafiq

Uncovering PPAR-γ agonists: An integrated computational approach driven by machine learning

Journal of Molecular Graphics and Modelling
2024-02-24 | Journal article
Part of ISSN: 1093-3263
Contributors: Sajjad Haider; Muhammad Shafiq; Ali Raza Siddiqui; Madiha Sardar; Mamona Mushtaq; Sehrish Shafeeq; Mohammad Nur-e-Alam; Aftab Ahmad; Zaheer Ul-Haq
Source: Self-asserted source
Muhammad Shafiq

A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors

Molecular Diversity
2024-02-02 | Journal article
Part of ISSN: 1381-1991
Part of ISSN: 1573-501X
Contributors: Muhammad Shafiq; Zaid Anis Sherwani; Mamona Mushtaq; Mohammad Nur-e-Alam; Aftab Ahmad; Zaheer Ul-Haq
Source: Self-asserted source
Muhammad Shafiq

Rational Design, Synthesis, Separation, and Characterization of New Spiroxindoles Combined with Benzimidazole Scaffold as an MDM2 Inhibitor

Separations
2023-03-24 | Journal article
Part of ISSN: 2297-8739
Contributors: Saeed Alshahrani; Abdullah AL-Majid; M. Ali; Abdullah alammari; Marwa M. Abu-Serie; Alexander Domling; Muhammad Shafiq; Zaheer Ul-Haq; Prof. Dr. Assem Barakat
Source: Self-asserted source
Muhammad Shafiq