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Faculty Profile

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Dr. Sara Khan

Assistant Professor
Area of Interest: Computational Chemistry, Natural Product Chemistry, Biochemistry, Bioinformatics
Email: sarakhan@cuiatd.edu.pk
Phone: +92-992-383591-5
 
Academics/ Degrees

PhD, Computational Chemistry 2017 COMSATS University, Islamabad Abbottabad Campus

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

 
Journal Publications
1. U.Farooq,W. -J. Zheng,S. M. Bukhari,S. Khan,X. -L. Xu,H. -G. Xu Microsolvation of salts in water: a comprehensive overview of the experimental and computational approaches, Coordination Chemistry Reviews, 2024
2. Aneesa Zia ,Ayesha Shahzad ,N. Riaz,S. Khan,U.Farooq,S. M. Bukhari,R. Sarwar,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
3. R. V. K. Tchebou,U.Farooq,S. Khan,R. B. Teponno,T. A. Wani,L. A. Tapondjou,A. Rasool,R. Sarwar,A. Khushal,S. M. Bukhari,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
4. A. Zia,R. Sarwar,A. Al-Harrasi,A. Shahzad,N. Riaz,S. Khan,U.Farooq,S. M. Bukhari,A. Khalid,H. Kashtoh,A. Khan Enhancement efficacy of Omeprazole by conjugation with silver nanoparticles as a urease inhibito, Green Processing and Synthesis, 2024
5. K. Shahzadi,S. Khan,S. M. Bukhari,A. Zaidi,T. A. Wani,M. S. Jan,S. Zargar,U. Rashid,U.Farooq,A. Khushal Novel Coumarin Derivatives as Potential Urease Inhibitors for Kidney Stone Prevention and Antiulcer Therapy: From Synthesis to In Vivo Evaluation, pharmaceuticals, 2023
6. Muhammad Shah,U. Rashid,S. Khan,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
7. A. Khushal,S. Khan,U.Farooq,A. Rasul,T. A. Wani,S. Zargar,Sohail Anjum Shahzad,S. M. Bukhari,N. A. Khan Bioactivity-Guided Synthesis: In Silico and In Vitro Studies of β-Glucosidase Inhibitors to Cope with Hepatic Cytotoxicity, Molecules, 2023
8. S. Mir,S. M. Bukhari,U. Shah,A. Zaidi,S. Khan,R. Sarwar Synthesis and Characterization of benzanthrone derivatives, Ravian Journal of Chemical Sciences, 2023
9. Basharat Ahmad,S. Khan,U.Farooq,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
10. U.Farooq,S. Khan,Sohail Anjum Shahzad,S. M. Bukhari,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
11. A. Saleem,U.Farooq,S. Khan,Ahson J. Shaikh,Sohail Anjum Shahzad,Farhan Khan,A. Zaidi,S. M. Bukhari,R. Sarwar,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
12. A. Saleem,S. M. Bukhari,U. Younas,A. Zaidi,S. Khan,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
13. B. Ahmed,S. Khan,U.Farooq,S. Khan,F. Nouroz,S. Khalid Exploring multi-target inhibitors using insilico approach targeting Cell cycle Dysregulator - CDK Proteins, Journal of Biomolecular Structure & Dynamics , 2021
14. Z. Zaman,S. Khan,S. Khan,U.Farooq,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
15. S. Naz,U.Farooq,R. Sarwar,S. Khan,Y. K. Mabkhot,M. Saeed,A. Alsayari,A. B. Muhsinah,Z. Ul-Haq,S. Khan 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
16. U.Farooq,Afsar Khan,S. Khan,A.R. Khan,S. M. Bukhari,S. Naz,A. Ahmed,A. Rauf,S. A. Khan,A. Kamil,N. Riaz,A. Khan,S. Khan Three new anthraquinones derivatives isolated from Symplocos racemosa and their antibiofim activity, Chinese Journal of Natural Medicine, 2017
17. S. Khan,S. Khan,U.Farooq,M. Kurnikova Protein stability and dynamics influenced by ligands in extremophilic complexes - a molecular dynamics investigation, Mol Biosyst, 2017
18. R. Sarwar,U.Farooq,Muhammad Raza Shah,S. Khan,N. Riaz,Sadia Naz,A. Ibrar,Ajmal Khan Rapid Synthesis of Gold Nanoparticles from Quercus incana and Their Antimicrobial Potential against Human Pathogens, Applied Sciences, 2017
19. Sara Khan, Maria Kurnikova,U.Farooq,S. Khan Exploring Protein Stability by Comparative Molecular Dynamics Simulations of Homologous Hyperthermophilic, Mesophilic, and Psychrophilic Proteins, Journal of Chemical Information nd Modeling, 2016
20. Asma Bibi,U.Farooq,Afsar Khan,R. Sarwar,S. Khan,Sadia Naz,Qaisar Mahmood,Arif Alam,Nosheen Mirza Phytoextraction of Hg by parsley (Petroselinum crispum) and its growth responses, International Journal of Phytoremediation, 2016
21. U.Farooq,Afsar Khan,Ajmal Khan,Sadia Naz,Sara Khan,Mumtaz Ali,Saleha Suleman Khan,S. Khan Isolation and characterisation of three new anthraquinone secondary metabolites from Symplocos racemosa, Natural Product Research, 2016
22. R. Sarwar,U.Farooq,Afsar Khan,S. Khan,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
23. S. Khan,U.Farooq,Afsar Khan,N.Mirza Antimicrobial Potential and Physio-chemical Analysis of Polygonum barbatum L., J. Chem. Soc. Pak., 2014
24. U.Farooq,Afsar Khan,N.Mirza,S. Khan Physiochemical Screening and Antimicrobial Potential of Otostegia limbata Benth., J. Chem. Soc. Pak., 2014
 
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