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Dr. Sara Khan

Dr. Sara Khan

Assistant Professor

Area of Interest: Computational Chemistry, Natural Product Chemistry, Biochemistry, Bioinformatics

Email: [email protected]

Academics / Degrees

PhD, Computational Chemistry 2017 COMSATS University, Islamabad Abbottabad Campus

MS, Natural Product Chemistry 2012 COMSATS University, Islamabad Abbottabad Campus

Associations

Oral Presentation in National Conferences

  1. Second “National conference on Emerging Trends in Bioinformatics and Biological Sciences” Aug-2018 at Hazara University
  2. Third “National conference on Emerging Trends in Bioinformatics and Biological Sciences” Sep-2019 at Hazara University

Research Interests

  1. Chemistry of Extremophiles
  2. Bio-macromoleculer (DNA, Proteins) Structure and Dynamics
  3. Computer aided Drug designing
  4. Molecular modeling/Molecular Dynamics Simulations
  5. QM/MM Studies
  6. Enzymes Inhibition Studies
  7. Exoplanets - Astrochemistry

Journal Publications

1. Aasia Javed,<a href="MemberDetails.aspx?memberID=12" title="Dr. Sohail Anjum Shahzad">Sohail Anjum Shahzad</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,Zulfiqar Ali Khan,Aneela Khushal E-Stilbene-Based Hydrazide-1,3,4-Oxadiazole Hybrids as Potential Anticancer Dual Carbonic Anhydrase-I and Thymidine Phosphorylase Inhibitors: In Vitro and In Silico Studies, ChemistrySelect, 2026
2. M. Pari,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,A. Khan,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,N. Riaz,A. Khushal,F. A. Almalki,T. B. Hadda,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,A. Khalid,H. Kashtoh,A. Al-Harrasi Unlocking the potential of Cefuroxime Axetil metal complexes: A multifaceted approach to discover β-glucosidase inhibitors through MD simulations, POM analysis, and pharmacophore site identification, Journal of Biomolecular Structure & Dynamics, 2025
3. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,W. -J. Zheng,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,X. -L. Xu,H. -G. Xu Microsolvation of salts in water: a comprehensive overview of the experimental and computational approaches, Coordination Chemistry Reviews, 2024
4. Aneesa Zia ,Ayesha Shahzad ,<a href="MemberDetails.aspx?memberID=608" title="Dr. Nadia Riaz">N. Riaz</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,Asaad Khalid,Hamdy Kashtoh , Ajmal Khan,Ahmed Al-Harrasi Enhancement efficacy of omeprazole by conjugation with silver nanoparticles as a urease inhibitor, Green Processing and Synthesis, 2024
5. R. V. K. Tchebou,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,R. B. Teponno,T. A. Wani,L. A. Tapondjou,A. Rasool,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,A. Khushal,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,S. Zargar,H. -G. Xu Exploring Cassia mimosoïdes as a promising natural source of steroids with potent anti-cancer, urease inhibition, and antimicrobial properties, RSC Advances, 2024
6. A. Zia,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,A. Al-Harrasi,A. Shahzad,N. Riaz,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,A. Khalid,H. Kashtoh,A. Khan Enhancement efficacy of Omeprazole by conjugation with silver nanoparticles as a urease inhibito, Green Processing and Synthesis, 2024
7. K. Shahzadi,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,<a href="MemberDetails.aspx?memberID=514" title="Dr Asma Zaidi">A. Zaidi</a>,T. A. Wani,M. S. Jan,S. Zargar,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,A. Khushal Novel Coumarin Derivatives as Potential Urease Inhibitors for Kidney Stone Prevention and Antiulcer Therapy: From Synthesis to In Vivo Evaluation, pharmaceuticals, 2023
8. Muhammad Shah,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,Abdul Sadiq,Muhammad Saeed Jan SAR and lead optimization of (Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(2-morpholinoacetyl) thiazolidine-2,4-dione as a potential multi-target antidiabetic agent, European Journal of Medicinal Chemistry, 2023
9. A. Khushal,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,A. Rasul,T. A. Wani,S. Zargar,<a href="MemberDetails.aspx?memberID=12" title="Dr. Sohail Anjum Shahzad">Sohail Anjum Shahzad</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,N. A. Khan Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of <i>β</i>-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity, Molecules, 2023
10. S. Mir,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,U. Shah,<a href="MemberDetails.aspx?memberID=514" title="Dr Asma Zaidi">A. Zaidi</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a> Synthesis and Characterization of benzanthrone derivatives, Ravian Journal of Chemical Sciences, 2023
11. Basharat Ahmad,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,Amir Saeed,Melvin A Castrosanto ,Muhammad Amir Zia ,Zaheer Abbas Identification of natural marine compounds as potential inhibitors of CDK2 using molecular docking and molecular dynamics simulation approach, Journal Biomolecular Structure and Dynamics, 2022
12. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=12" title="Dr. Sohail Anjum Shahzad">Sohail Anjum Shahzad</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,S. Naz,T. A. Wani,A. T. Aborode,S. Zargar Three new acrylic acid derivatives from Achillea mellifolium as potential inhibitors of urease from jack bean and α-glucosidase from Saccharomyces cerevisiae, Molecules, 2022
13. A. Saleem,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=9" title="Dr. Ahson Jabbar Shaikh">Ahson J. Shaikh</a>,<a href="MemberDetails.aspx?memberID=12" title="Dr. Sohail Anjum Shahzad">Sohail Anjum Shahzad</a>,<a href="MemberDetails.aspx?memberID=19" title="Dr. Farhan A. Khan">Farhan Khan</a>,<a href="MemberDetails.aspx?memberID=514" title="Dr Asma Zaidi">A. Zaidi</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,T. A. Wani,S. Mahmud,M. Israr Isoxazole Derivatives Against Carbonic Anhydrase: Synthesis, Molecular Docking, MD simulations, free energy calculations coupled with In-vitro Studies, ACS Omega, 2022
14. A. Saleem,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,U. Younas,<a href="MemberDetails.aspx?memberID=514" title="Dr Asma Zaidi">A. Zaidi</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,Z. Saeed,M. Pervaiz,G. Muhammad,S. Shaheen Antioxidant and cytotoxic activities of different solvent fractions from Murraya koenigii shoots: HPLC quantification and molecular docking of identified phenolics with anti-apoptotic proteins, Bulletin of the Chemical Society of Ethiopia, 2022
15. B. Ahmed,S. Khan,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,F. Nouroz,S. Khalid Exploring multi-target inhibitors using insilico approach targeting Cell cycle Dysregulator - CDK Proteins, Journal of Biomolecular Structure & Dynamics , 2021
16. Z. Zaman,S. Khan,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,F. Nouroz,A. Urooj Targeting Tyrosine Phosphatase to unravel potential inhibitors to treat Pneumonia using molecular docking, MD simulations and free energy calculations, Life Sciences, 2021
17. S. Naz,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,S. Khan,Y. K. Mabkhot,M. Saeed,A. Alsayari,A. B. Muhsinah,Z. Ul-Haq,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a> Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis., Journal of Biomolecular Structure and Dynamics, 2020
18. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,S. Khan,<a href="MemberDetails.aspx?memberID=11" title="Dr. Abdur Rahman Khan">A.R. Khan</a>,<a href="MemberDetails.aspx?memberID=523" title="Dr. Syed Majid Bukhari">S. M. Bukhari</a>,S. Naz,A. Ahmed,A. Rauf,S. A. Khan,A. Kamil,N. Riaz,A. Khan,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a> Three new anthraquinones derivatives isolated from Symplocos racemosa and their antibiofim activity, Chinese Journal of Natural Medicine, 2017
19. <a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,S. Khan,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,M. Kurnikova Protein stability and dynamics influenced by ligands in extremophilic complexes - a molecular dynamics investigation, Mol Biosyst, 2017
20. <a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,Muhammad Raza Shah,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=608" title="Dr. Nadia Riaz">N. Riaz</a>,Sadia Naz,<a href="MemberDetails.aspx?memberID=662" title="Dr. Aliya Ibrar">A. Ibrar</a>,<a href="MemberDetails.aspx?memberID=605" title="Dr. Ajmal Khan">Ajmal Khan</a> Rapid Synthesis of Gold Nanoparticles from Quercus incana and Their Antimicrobial Potential against Human Pathogens, Applied Sciences, 2017
21. Sara Khan, Maria Kurnikova,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a> Exploring Protein Stability by Comparative Molecular Dynamics Simulations of Homologous Hyperthermophilic, Mesophilic, and Psychrophilic Proteins, Journal of Chemical Information nd Modeling, 2016
22. Asma Bibi,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,Sadia Naz,Qaisar Mahmood,Arif Alam,Nosheen Mirza Phytoextraction of Hg by parsley (Petroselinum crispum) and its growth responses, International Journal of Phytoremediation, 2016
23. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=605" title="Dr. Ajmal Khan">Ajmal Khan</a>,Sadia Naz,Sara Khan,Mumtaz Ali,Saleha Suleman Khan,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a> Isolation and characterisation of three new anthraquinone secondary metabolites from Symplocos racemosa, Natural Product Research, 2016
24. <a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,Sadia Naz,Abdur Rauf,Haji Bahadar,Reaz Uddin,Ajmal Khan Evaluation of Antioxidant, Free Radical Scavenging, and Antimicrobial Activity of Quercus incana Roxb., Frontiers in Pharmacology, 2015
25. <a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=125" title="Ms. Nosheen Mirza">N.Mirza</a> Antimicrobial Potential and Physio-chemical Analysis of Polygonum barbatum L., J. Chem. Soc. Pak., 2014
26. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=125" title="Ms. Nosheen Mirza">N.Mirza</a>,<a href="MemberDetails.aspx?memberID=2823" title="Dr. Sara Khan">S. Khan</a> Physiochemical Screening and Antimicrobial Potential of Otostegia limbata Benth., J. Chem. Soc. Pak., 2014
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