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JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY

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Journal Papers 98
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In-silico Evaluation of Pyrrolopyrimidine Derivatives as Novel Bruton's Tyrosine Kinase (BTK) Inhibitors for B-Cell Malignancies
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-04-01
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deleteDhir, Ryena; Ghosh, Pitam; Sharma, Dinki; Dhiman, Shubam; Ali, Abuzer; Asati, Vivek
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Dynamics of the Unfolding of Riboswitch in Free Energy Landscape: A Theoretical Study
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delete2026-03-01
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deleteSharma, Shivangi; Singh, Vishal
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Optimization of 1-(Difluoromethyl)-6-(1H2 Imidazol-5-yl) Imidazo[1,5-a] Pyrazin-8(7H)-One Frameworks as Promising Cholinesterase Inhibitors for Treating Alzheimer's Disease
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IF2.3
delete2026-03-01
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PREAI
deleteAlharbi, Hanan M.; Al-Hoshani, Nawal; Sarfraz, Hina; Bello, Abubakar Sadiq; Chohan, Tahir Ali; Khan, Azmat Ullah; Sardar, Asma; Alwethaynani, Maher S.; Sagini, Hanan Abdulrahman; Alwabsi, Hayam A.; Al-Joufi, Fakhria A.; Hussain, Rafaqat
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Oxazinyl-Thiazolidinone Hybrids: Integrated Synthesis, Anticancer Activity, Molecular Docking and In-silico Pharmacokinetic Evaluation
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IF2.3
delete2026-03-01
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PREAI
deleteRamarajan, Rajalakshmi; Ezhilarasan, Karpagam; Nagaraj, Satheeshkumar; Ramalingam, Arulraj; Alzahrani, Abdullah Yahya Abdullah; Sambandam, Sivakumar; Issaoui, Noureddine
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Computational Discovery and In Vivo Validation of Fenchone as a Neuroprotective Agent Targeting the D2 Dopamine Receptor in Parkinson's Disease
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-03-01
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deleteMamatha, Bangaru; Areti, Anka Rao; Malothu, Narender
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Multi-Level Computational Screening of Citrus Flavonoids as Promising Inhibitors Against Ovarian Cancer
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IF2.3
delete2026-03-01
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deleteShenoy, K. Mangala; Prabhu, Pavithra Pradeep; Rathi, Ekta; Dwivedi, Prarambh S. R.; Nair, Akhil; Kini, Suvarna G.
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Investigation of Pyrazole-Linked Carbonitrile-Based Schiff Bases through Molecular Dynamic Simulation As Promising Urease and Thymidine Phosphorylase Inhibitors: Synthesis in vitro Biological Screening, DFT and Computational Approaches
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-03-01
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PREAI
deleteSarfraz, Hina; Khan, Yousaf; Naqvi, Syeda Farwa; Hussain, Rafaqat; Bano, Naseem; Khan, Azmat Ullah; Javed, Maryyam; Siddig, Nawal H.; Al-Hoshani, Nawal; Alwethaynani, Maher S.
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Effects of Ghrelin Receptor Antagonists [D-Lys3]-GHRP-6 and YIL 781 on Impulsivity and Compulsivity in Rats Exposed to Early Maternal Deprivation
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-03-01
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deletePyurveev, Sarng S.; Lebedev, Andrei A.; Netesa, Maria A.; Bychkov, Eugenii R.; Skorb, Ekaterina V.; Shityakov, Sergey; Shabanov, Petr D.
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In-Silico Guided Design, Synthesis and Structure Activity Relationship Studies of Quinoline-Based Scaffolds as Novel SARS-CoV2-Main Protease Inhibitors: Insights into Experimental and Computational Profiling
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteAl-Joufi, Fakhria A.; Alwabsi, Hayam A.; Mojally, Mariam Ameen; Sarfraz, Hina; Khan, Yousaf; Sardar, Asma; Binsaleh, Ammena Y.; Al-Hoshani, Nawal; Hifni, Badriah Abdullah; Alyamani, Shaza Abdullah; Fakiha, Khloud Ghazi; Mansouri, Omniah A.; Hussain, Rafaqat
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Antifibrotic Potential of Scutellaria baicalensis Georgi Phytocompounds Targeting Smad3 in Pulmonary Fibrosis via In Silico Molecular Docking, Network Pharmacology and Toxicity Analysis
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteKarthick, Venkatesan; Amalraj, Singamoorthy; Ayyanar, Muniappan; Paventhan, Sampath; Hillary, Varghese Edwin; Thamarai, Rajkumar; Rajimon, Kalambukattu Joseph
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An Integrative Computational Biophysical Workflow for Molecular Glue Discovery
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IF2.3
delete2026-02-01
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deleteWang, Musheng; Muhammad, Danial; Xia, Wei; Leng, Jiayang; Lei, Zheng; Sun, Zhaoxi; Zhang, John Z. H.
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Integrated Establishment of Human VEGFR2 V916M Gatekeeper Mutation and Rational Discovery of Staralogs as Wild Type-Sparing, V916M-Selective Inhibitors Using Analog-Sensitive Kinase Technology
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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deleteTian, Shan; Yu, Fuchao; You, Lisha
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Molecular and Clinical Characterization of Protease Inhibitor Resistance in HIV-1 CRF35-AD with Virologic Failure: Implications for Treatment Optimization
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IF2.3
delete2026-02-01
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deleteImandoost, Zahra; Teimoori, Ali; Jalilian, Farid Azizi; Bakhshi, Abbas Ali; Torkaman-Asadi, Fateme; Ansari, Nastaran
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Computational Repurposing of Roxadustat Targeting HIF-1α and EGFR in Acute Lung Injury and Ischemic Hypoxia
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteBakshi, Vivek; Chatterjee, Amrita; Maity, Prasenjit; Chowdhury, Ankit; Saini, Tanishk; Pal, Shreyashi; Alam, Adib; Bhattacharyya, Monami; Sarkar, Biswatrish; Deb, Pran Kishore; Mazumder, Papiya Mitra
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Computational Exploration of Skin-Protective Potential of Oxalis corniculata Phytoconstituents Using Network Pharmacology and Docking Approaches
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IF2.3
delete2026-02-01
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deleteDas, Sumana; Pandey, Anima
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Integrated High-Throughput Virtual Screening and Molecular Dynamics Approach to Identify Potential PD-1 Inhibitors for Cancer Immunotherapy
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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deleteSamanta, Arijit; Alam, Syed Sahajada Mahafujul; Ali, Safdar; Hoque, Mehboob
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Design, Synthesis, In vitro, Molecular Docking and Simulation Assessment of Benzimidazole Derivatives Against Liver Cancer by Targeting STAT3, Bcl2 and MDM2
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteShokat, Zeeshan; Ibraheem, Farhat; Akmal, Arina; Ahmad, Matloob; Sufyan, Muhammad; Naveed, Mariam; Ijaz, Bushra; Aslam, Sana; Ashfaq, Usman Ali
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In Vitro and In Silico Structure-Based Discovery of Furan-Chalcones as Potent Urease Inhibitors: Insights from Molecular Docking, Structure-Activity Relationship, Molecular Dynamics Simulations, ADME, and DFT Studies
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteMustafa, Sidra; Aslam, Samina; Faisal, Shah; Shaheen, Aqeela; Rani, Sadia; Irfan, Ali; Hameed, Huma; Muhammed, Muhammed Tilahun; Abbasi, Bakar Bin Khatab; Bin Jardan, Yousef A.
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Deciphering the Neuroprotective Potential of the Ayurvedic Ashokarishta GC-MS Derived Bioactives Through Network Pharmacology and in silico Multi-Target Analysis Against Alzheimer's and Parkinson's Diseases
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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deleteWang, Qi; Vinothkanna, Annadurai; Prathiviraj, Ragothaman; Li, Xia; Prabhu, Srinivasan; Dass, Kaliyamoorthy
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Assessing the Performance of Polarized Nucleic Acid-Specific Charge Model for G-Quadruplexes and DNA Hairpin Structure in Molecular Dynamic Simulations
deleteJOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
IF2.3
delete2026-02-01
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PREAI
deleteTian, Shuaizhen; Du, Xinxin; Li, Mingli; Yan, Mingchen; Zhu, Tong; Zhang, John Z. H.
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