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Aisha T. に連絡

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プロフィール詳細

プロジェクトを作成

★★★★★

☆☆☆☆☆

★★★★★

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Aisha T.に依頼

India

PhD Scholar | Biochemistry & Bioinformatics | 25+Publications | Drug Discovery & In Silico Studies | antimicrobial study

プロフィール概要

I am a PhD Scholar in Biochemistry at the University of Allahabad with expertise in drug discovery, bioinformatics, molecular docking, and antioxidant/antimicrobial assays. With an h-index of 15 and 25+ publications in reputed journals (ACS, RSC, Elsevier, Springer, Wiley, etc.), I bring a strong track record in both wet-lab experimental biology and in silico computational approaches.
My research spans structure-based drug design, cheminformatics, natural product screening, and drug repurposing, with applications in cancer, infectious diseases (tuberculosis, dengue, HMPV, etc.), neurological disorders, and antimicrobial resistance. I am proficient in AutoDock, Schrödinger Suite, Discovery Studio, Desmond, and a range of cheminformatics and structural biology software.
In addition to computational expertise, I have hands-on experience in:
•	Chromatography techniques (column, paper)
•	Electrophoresis and enzymatic assays
•	Antioxidant and antimicrobial assays
•	Microbial studies and biochemical analysis
This combination enables me to bridge experimental and computational biology, ensuring well-designed protocols, validated results, and publication-ready reports.
How I can help you on Kolabtree:
•	Research design & protocol development (biochemistry, microbiology, natural products)
•	Molecular docking, MD simulations & ADMET predictions
•	Data analysis & interpretation (computational and experimental)
•	Systematic reviews, scientific writing & manuscript preparation
•	Grant proposals, project reports & technical documentation
With proven scientific writing skills and a strong publication record, I deliver high-quality, reliable, and deadline-oriented work tailored to each client’s research and project needs.

専門分野

サービス

Writing
Research

Writing Technical Writing

Research Gap Analysis, Scientific and Technical Research

職務経験

Research Intern

Quanta Calculus pvt lmt

1月 2020 - 12月 2022

学歴

PhD

University of Allahabad

1月 2023 - 現在

M.Sc Biochemistry

University of Allahabad

1月 2018 - 1月 2020

B.Sc.

University of Allahabad

1月 2015 - 1月 2018

認定資格

認定資格の詳細は未入力です。

出版物

JOURNAL ARTICLE

Aisha Tufail, Satyam Tripathi, Manish Kumar, Pratima Chauhan, Amit Dubey (2025). Ti₃C₂F₂ MXene disrupts microbial pathogenicity via hydrophobic-driven binding: Structural dynamics and energetics against bacterial and fungal targets . Chemical Engineering Journal.

Aisha Tufail, Amit Dubey, Manish Kumar, Vivek Dhar Dwivedi, Andrea Ragusa (2025). Unlocking antiviral potentials of traditional plants: A multi-method computational study against human metapneumovirus (HMPV) . Journal of Infection and Public Health.

Aisha Tufail, Amit Dubey, Manish Kumar (2025). Inhibiting viral entry of bat-derived coronavirus HKU5-CoV-2: Targeting spike protein S1 subunit with FDA-approved antivirals—A structural dynamics and energetics study . Bioorganic Chemistry.

Aisha Tufail, Shravan Kumar Singh, Abhay Bagul, Mohd Sajid Ali, Andrea Ragusa, Santosh Waman Kulkarni, Sheetal Sharma, Amit Dubey (2025). Synergistic Antimicrobial and Anticancer Activities of Thiocarbohydrazide‐Based Schiff Base Metal Complexes: Experimental and Theoretical Investigations . Applied Organometallic Chemistry.

Aisha Tufail, Edwina Sherley Felicita A, Veni Subramanyam S, Marie Arockianathan P, Amit Dubey (2025). Bioactive Biphasic Calcium Phosphate–Egg White–Nanosilica–Gelatin Composites Promote Osteogenic Differentiation and Bone Regeneration via Synergistic Mechanisms: An Integrated Structural, Mechanical, and Computational Study . ACS Applied Engineering Materials.

Aisha Tufail, Miah Roney, Amit Dubey, Abdul Rashid Issahaku, Md. Nazim Uddin, Anke Wilhelm, Normaiza Binti Zamri, Mohd Fadhlizil Fasihi Mohd Aluwi (2025). Insights from in silico exploration of major curcumin analogs targeting human dipeptidyl peptidase IV . Journal of Biomolecular Structure and Dynamics.

Aisha Tufail, Amit Dubey, Manish Kumar, Amer M. Alanazi, Abhay D. Bagul (2025). Synergistic anti-inflammatory and anti-tb effects of Au-Pt-Cu nanofluids: experimental and computational insights . Future Medicinal Chemistry.

Aisha Tufail, Miah Roney, Amit Dubey, Abdul Rashid Issahaku, Anke Wilhelm, Mohd Fadhlizil Fasihi Mohd Aluwi (2025). Computational Analysis to Evaluate the Anticancer Potential of Natural Usnic Acid Derivatives for the Management of EGFR-Kinase-Associated Breast Cancer . Russian Journal of Physical Chemistry A.

Aisha Tufail, Miah Roney, Abdul Rashid Issahaku, Amit Dubey, S. M. Istiaque Hamim, Anke Wilhelm, Mohd Fadhlizil Fasihi Mohd Aluwi (2025). In-silico evaluation of diffractaic acid as novel anti-diabetic inhibitor against dipeptidyl peptidase IV enzyme . In Silico Pharmacology.

Aisha Tufail, Abhay D. Bagul, Digambar D. Gaikwad, Jaiprakash N. Sangshetti, Manoj G. Damale, Amit Dubey (2025). Pyrrolopyrimidinehydrazide‐2‐chlorobenzaldehyde Metal Complexes: Synthesis, Characterization, and Extraordinary Exploration Through in Vitro, in Vivo Cytotoxicity, and Cutting‐Edge Computational Analyses . Applied Organometallic Chemistry.

Aisha Tufail, Shravan Kumar Singh, Abhay Bagul, Perwez Alam, Santosh Waman Kulkarni, Sheetal Sharma, Amit Dubey (2025). Synthesis, characterization, and bioactivity of Cu(II), Fe(II), Co(II), Ni(II), and Mn(II) complexes with benzilmonoximethiocarbohydrazide-O-methoxybenzaldehyde: experimental and computational insights . BioMetals.

Aisha Tufail, Ankit Boora, Jai Devi, Amit Dubey, Binesh Kumar, Bharti Taxak (2025). Unveiling the bioactive potential of organotin(IV) complexes of hydrazones: Synthesis, spectral characterization, in vitro and in silico exploration . Journal of Molecular Structure.

Aisha Tufail, Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Katreen Banisalman, Ghazi A. Al Jabal, Eman Alkasasbeh, Esra’a Ibrahim Al-Trad, Bilal Harieth Alrimawi (2025). Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies . PLOS ONE.

Aisha Tufail, Darpan Dubey, Amit Dubey, Awadhesh Kumar Rai (2025). Assessment of Optimal Analytical Techniques and Computational Approaches for Investigating Toxic Elements and Compounds in Pyrotechnic Materials (Green Crackers) . Applied Organometallic Chemistry.

Aisha Tufail, Anisha Bhardwaj, Amit Dubey, Nasir Tufail, Kamlesh Jangra, Sapana Garg (2025). Experimental and Computational Insights Into Organotellurium (IV) Complexes as Potent PfNDH2 Inhibitors: Synthesis, Characterization, and Antimalarial Evaluation . Applied Organometallic Chemistry.

Aisha Tufail, Miah Roney, Amit Dubey, Md. Nazim Uddin, Abdul Rashid Issahaku, Nasir Tufail, Anke Wilhelm, Mohd Fadhlizil Fasihi Mohd Aluwi (2025). Therapeutic potential inhibitor for dipeptidyl peptidase IV in diabetic type 2: in silico approaches . 3 Biotech.

Aisha Tufail, Nilesh Bhusari, Abhay Bagul, Manish Kumar, Vipin Kumar Mishra, Magda H. Abdellattif, Digambar Gaikwad, Amit Dubey (2025). Green synthesis of pyrrolo[2,3-d]pyrimidine Schiff bases via ionic liquid catalysis: computational and experimental exploration of antimicrobial potentials . New Journal of Chemistry.

Aisha Tufail, Pooja Kadyan, Manish Kumar, Andrea Ragusa, Sudhir Kumar Kataria, Amit Dubey (2025). Microwave-assisted green synthesis of fluorescent graphene quantum dots (GQDs) using Azadirachta indica leaves: enhanced synergistic action of antioxidant and antimicrobial effects and unveiling computational insights . Materials Advances.

Aisha Tufail, Neena Yadav, Rukkumani Rajagopalan, Amit Dubey (2025). Revolutionizing fisetin's anticancer potential: nanotechnology and computational approaches unveil enhanced CT-DNA interactions and bioavailability of nano-fisetin . New Journal of Chemistry.

Aisha Tufail, Nilesh Bhusari, Abhay Bagul, Vipin Kumar Mishra, Digambar Gaikwad, Amit Dubey (2025). Sustainable synthesis of Schiff base derivatives via an ionic liquid and a microwave-assisted approach: structural, biological, and computational evaluation . RSC Advances.

Aisha Tufail, Satyam Tripathi, Manish Kumar, Pratima Chauhan, Amit Dubey (2025). Ti3C2O2 MXene as a dual-action modulator of inflammatory and tuberculosis signaling: structural and in vitro insights . Nanoscale.

Aisha Tufail, Amit Dubey, Manish Kumar, Abhay D. Bagul (2025). Tri-metallic (Au–Pt–Ag) nanofluids: unveiling synergistic anti-malarial, cytotoxic, and antioxidant potentials through experimental and computational approaches . RSC Advances.

Aisha Tufail, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Saiful Nizam Tajuddin, Mohd Fadhlizil Fasihi Mohd Aluwi, AKM Moyeenul Huq (2024). Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies . Journal of Biomolecular Structure and Dynamics.

Aisha Tufail, Abhay D. Bagul, Manish Kumar, Amer M. Alanazi, Nasir Tufail, Digamber D. Gaikwad, Amit Dubey (2024). Experimental and computational evaluation of anti-malarial and antioxidant potential of transition metal (II) complexes with tridentate schiff base derived from pyrrolopyrimidine . BioMetals.

Aisha Tufail, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Akm Moyeenul Huq, Saiful Nizam Tajuddin, Normaiza Binti Zamri, Mohd Fadhlizil Fasihi Mohd Aluwi (2024). Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase . Journal of Biomolecular Structure and Dynamics.

Aisha Tufail, Anisha Bhardwaj, Amit Dubey, Nasir Tufail, Manish Kumar, Sapana Garg (2024). Organotellurium (IV) complexes as anti-malarial agents: synthesis, characterization and computational insights . Future Medicinal Chemistry.

Aisha Tufail, Ajit Kumar Maddheshiya, Manish Kumar, Phool Singh Yadav, Yogesh Deswal, Navneet Yadav, Thakur Prasad Yadav, Amit Dubey (2024). Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights . ACS Applied Bio Materials.

Aisha Tufail, Abhay Bagul, Manish Kumar, Nasir Tufail, Digambar Gaikwad, Amit Dubey (2024). Synergistic exploration of antimicrobial potency, cytotoxicity, and molecular mechanisms: A tripartite investigation integrating in vitro, in vivo, and in silico approaches for pyrimidine‐based metal (II) complexes . Applied Organometallic Chemistry.

Aisha Tufail, A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam Tajuddin (2024). Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation . PLOS ONE.

Aisha Tufail, Jai Devi, Binesh Kumar, Amit Dubey, Ankit Boora (2024). Exploring the antimalarial and antioxidant efficacy of transition metal(II) chelates of thiosemicarbazone ligands: spectral investigations, molecular docking, DFT, MESP and ADMET . BioMetals.

Aisha Tufail, Bharti Taxak, Jai Devi, Amit Dubey, Binesh Kumar, Sushila Pachwania, Ankit Boora (2024). Investigation of anti‐inflammatory and antimicrobial activities of hydrazone‐based diorganotin (IV) complexes: Synthesis, spectroscopic characterization, and computational studies . Applied Organometallic Chemistry.

Pooja Kadyan, Ponnusamy Thillai Arasu, Sudhir Kumar Kataria (2024). Graphene Quantum Dots: Green Synthesis, Characterization, and Antioxidant and Antimicrobial Potential . International Journal of Biomaterials.

Aisha Tufail, Binesh Kumar, Jai Devi, Amit Dubey, Som Sharma (2024). Exploring the antimalarial, antioxidant, anti-inflammatory activities of newly synthesized transition metal(II) complexes bearing thiosemicarbazone ligands: Insights from molecular docking, DFT, MESP and ADMET studies . Inorganic Chemistry Communications.

Aisha Tufail, Yogesh Deswal, Sonika Asija, Amit Dubey, Laxmi Deswal, Naresh Kumar, Jagat Singh Kirar, Neeraj Mohan Gupta, Pinki Barwa (2024). Metal Complexes of 1,2,4-Triazole Based Ligand: Synthesis, Structural Elucidation, DFT Calculations, Alpha-Amylase and Alpha-Glucosidase Inhibitory Activity Along with Molecular Docking Studies . Journal of Inorganic and Organometallic Polymers and Materials.

Aisha Tufail, Maram B. Alhawarri, Mohammad G. Al-Thiabat, Amit Dubey, Dania Fouad, Bilal Harieth Alrimawi, Mohamad Dayoob (2024). ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine from Cissampelos capensis L.f. as potential anti-Alzheimer's agents . RSC Advances.

Aisha Tufail, Miah Roney, A. K. M. Moyeenul Huq, Abdul Rashid Issahaku, Mahmoud E. S. Soliman, Md. Sanower Hossain, Abu Hasnat Mustafa, Md. Alimul Islam, Amit Dubey, Mohd Fadhlizil Fasihi Mohd Aluwi, et al. (2023). Pharmacophore-based virtual screening and in-silico study of natural products as potential DENV-2 RdRp inhibitors . Journal of Biomolecular Structure and Dynamics.

Aisha Tufail, Binesh Kumar, Jai Devi, Amit Dubey, Tanisha Arora (2023). Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies . Applied Organometallic Chemistry.

Aisha Tufail, Miah Roney, Gagandeep Singh, Amit Dubey, Hemant Soni, Smriti Tandon, Cheemlapati Venkata Narasimhaji, Moyeenul Huq Akm, Mohd Fadhlizil Fasihi Mohd Aluwi (2023). Polypharmacological assessment of Amoxicillin and its analogues against the bacterial DNA gyrase B using molecular docking, DFT and molecular dynamics simulation . Aspects of Molecular Medicine.

Aisha Tufail, Binesh Kumar, Jai Devi, Amit Dubey, Nidhi Antil (2023). Biological and Computational Investigation of Transition metal(II) Complexes of 2-phenoxyaniline-based Ligands . Future Medicinal Chemistry.

Aisha Tufail, Binesh Kumar, Jai Devi, Amit Dubey, Bharti Taxak (2023). Investigation of antituberculosis, antimicrobial, anti-inflammatory efficacies of newly synthesized transition metal(II) complexes of hydrazone ligands: structural elucidation and theoretical studies . Scientific Reports.

Aisha Tufail, Mahak Dalal, Amit Dubey, Nidhi Antil, Nitu Sehrawat, Sapana Garg (2023). Organyltellurium(IV) complexes incorporating Schiff base ligand derived from 2-hydroxy-1-naphthaldehyde: Preparation, spectroscopic investigations, antimicrobial, antioxidant activities, DFT, MESP, NBO, molecular docking and ADMET evaluation . Journal of Molecular Structure.

Aisha Tufail, Tanisha Arora, Jai Devi, Amit Dubey, Binesh Kumar (2023). Spectroscopic studies, antimicrobial activity, and computational investigations of hydrazone ligands endowed metal chelates . Applied Organometallic Chemistry.

Aisha Tufail, Mahak Dalal, Amit Dubey, Nidhi Antil, Sapana Garg (2023). Synthesis, structural investigation of Schiff base endowed organyltellurium(IV) complexes: biological activities, molecular docking, quantum chemical computations and ADMET prediction . Research on Chemical Intermediates.

Aisha Tufail, Dhrubajyoti Majumdar, Amit Dubey, Dipankar Sutradhar, Sourav Roy (2023). Synthesis, spectroscopic investigation, molecular docking, ADME/T toxicity predictions, and DFT study of two trendy ortho vanillin-based scaffolds . Heliyon.

Aisha Tufail, Dhrubajyoti Majumdar, Jessica Elizabeth Philip, Amit Dubey, Sourav Roy (2023). Synthesis, spectroscopic findings, SEM/EDX, DFT, and single-crystal structure of Hg/Pb/Cu–SCN complexes: In silico ADME/T profiling and promising antibacterial activities . Heliyon.

Aisha Tufail, Yogesh Deswal, Sonika Asija, Amit Dubey, Laxmi Deswal, Naresh Kumar, Sonia Saroya, Jagat Singh Kirar, Neeraj Mohan Gupta (2023). Instigating the in vitro antidiabetic activity of new tridentate Schiff base ligand appended M(II) complexes: From synthesis, structural characterization, quantum computational calculations to molecular docking, and molecular dynamics simulation studies . Applied Organometallic Chemistry.

Aisha Tufail, Amit Dubey(2022). Modulating the catalytic activities of Monkeypox A42R protein through ultra-small gold and silver nanoclusters . F1000 Research Limited

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