Journal of biomolecular structure & dynamics

Keyphrases

Publications

2024

Pratibha Sharma, Lakshay Malhotra, Rajinder K Dhamija
Comprehensive amino acid composition analysis of seed storage proteins of cereals and legumes: identification and understanding of intrinsically disordered and allergenic peptides. Journal of biomolecular structure & dynamics (2024)
Yuan Liu, Jian-Bo Tong, Peng Gao, Xuan-Lu Fan, Xue-Chun Xiao, Yi-Chaung Xing
Combining QSAR techniques, molecular docking, and molecular dynamics simulations to explore anti-tumor inhibitors targeting Focal Adhesion Kinase. Journal of biomolecular structure & dynamics (2024)
Faisal F Albaqami, Ameer S Sahib, Khalid M Alharthy, Ali Altharawi, Mohammad Y Alshahrani, Mohammed Abed Jawad, Muath Suliman, Irfan Ahmad
A phenanthroline-based erbium (III) complex: molecular docking, DNA/BSA -binding and biological evaluation. Journal of biomolecular structure & dynamics (2024)
Senthil Arun Kumar, Selvaa Kumar C, Norine Dsouza
Bitter taste receptors establish a stable binding affinity with the SARS-CoV-2-spike 1 protein akin to ACE2. Journal of biomolecular structure & dynamics (2024)
Basharat Ahmad Bhat, Abdullah Algaissi, Nizar A Khamjan, Tanvir Ul Hassan Dar, Sajad Ahmad Dar, Venkatramanan Varadharajan, Naif A Qasir, Mohtashim Lohani
Exploration of comprehensive marine natural products database against dengue viral non-structural protein 1 using high-throughput computational studies. Journal of biomolecular structure & dynamics (2024)
Manpreet Kaur, Preeti Arya, Stanzin Chosyang, Balvinder Singh
Comprehending conformational changes in EmrE, multidrug transporter at different pH: insights from molecular dynamics simulations. Journal of biomolecular structure & dynamics (2024)
Morteza Gholami
Genetic variants and haplotype structures of miRNA host genes in cancer and obesity. Journal of biomolecular structure & dynamics (2024)
Meiling Zheng, Xinxing Yang, Ping Yuan, Feiyan Wang, Xiaodi Guo, Long Li, Jin Wang, Shan Miao, Xiaopeng Shi, Shanbo Ma
Investigating the mechanism of Sinisan formula in depression treatment: a comprehensive analysis using GEO datasets, network pharmacology, and molecular docking. Journal of biomolecular structure & dynamics (2024)
Renganathan Senthil, Govindaraju Archunan, Dharmaraj Vithya, Konda Mani Saravanan
Hexadecanoic acid analogs as potential CviR-mediated quorum sensing inhibitors in Chromobacterium violaceum : an in silico study. Journal of biomolecular structure & dynamics (2024)
Maheswata Sahoo, Dibyajyoti Uttameswar Behera, Mahendra Gaur, Enketeswara Subudhi
Molecular docking, molecular dynamics simulation, and MM/PBSA analysis of ginger phytocompounds as a potential inhibitor of AcrB for treating multidrug-resistant Klebsiella pneumoniae infections. Journal of biomolecular structure & dynamics (2024)
Sanjay Kumar Paul, Abdelmadjid Guendouzi, Agniswar Banerjee, Abdelkrim Guendouzi, Rajen Haldar
Identification of approved drugs with ALDH1A1 inhibitory potential aimed at enhancing chemotherapy sensitivity in cancer cells: an in-silico drug repurposing approach. Journal of biomolecular structure & dynamics (2024)
Nor Hafizah Zakaria, Fatahiya Mohamed Tap, Ghadah Faraj Aljohani, Fadzilah Adibah Abdul Majid
Molecular docking and dynamics simulations revealed the potential inhibitory activity of honey-iQfood ingredients against GSK-3β and CDK5 protein targets for brain health. Journal of biomolecular structure & dynamics (2024)
Srutishree Sarma, Dikshita Dowerah, Moumita Basumatary, Ambalika Phonglo, Ramesh Ch Deka
Inhibitory potential of furanocoumarins against cyclin dependent kinase 4 using integrated docking, molecular dynamics and ONIOM methods. Journal of biomolecular structure & dynamics (2024)
Francis Xavier T, Sabitha R, Freeda Rose A K, Balavivekananthan S, Kariyat R, Ayyanar M, Vijayakumar S, Prabhu S, Amalraj S, Shine K, Thiruvengadam M
Phytochemical composition, anti-microbial, anti-oxidant and anti-diabetic effects of Solanum elaeagnifolium Cav. leaves: in vitro and in silico assessments. Journal of biomolecular structure & dynamics (2024)
Yuexiu Si, Jiabo Zhu, Xia Xu, Yueyuan Xu, Jinhyuk Lee, Yong-Doo Park
Diphenolic boldine, an aporphine alkaloid: inhibitory effect evaluation on α-glucosidase by molecular dynamics integrating enzyme kinetics. Journal of biomolecular structure & dynamics (2024)
Mahmood Khan, Kamaljot Singh, Sara Khan, Basharat Ahmad, Aneela Khushal, Sun Yingning
Computational exploration of allosteric inhibitors targeting CDK4/CDK6 proteins: a promising approach for multi-target drug development. Journal of biomolecular structure & dynamics (2024)
Anjana Kumari, Kumud Pandav, Mala Nath, Ritu Barthwal, Rama Krishna Peddinti
Recognition of human telomeric G-quadruplex DNA by 1,5-disubstituted diethyl-amido anthraquinone derivative in different ion environments causing thermal stabilization and apoptosis. Journal of biomolecular structure & dynamics (2024)
Xuefeng Xu, Xiang Wang, Pujun Xie
Screening and unveiling antibacterial mechanism of dandelion phenolic extracts against Staphylococcus aureus by inhibiting intracellular Na + -K + ATPase based on molecular docking and molecular dynamics simulation. Journal of biomolecular structure & dynamics (2024)
Muhammad Saeed, Mubarak A Alamri, Muhammad Abdul Rehman Rashid, Muhammad Rizwan Javed, Farrukh Azeem, Zarmina Bashir, Abdullah R Alanzi, Ziyad Tariq Muhseen, Shahad Youseff Almusallam, Khadim Hussain
Identification of novel inhibitors against VP40 protein of Marburg virus by integrating molecular modeling and dynamics approaches. Journal of biomolecular structure & dynamics (2024)
M Sornalakshmi, J Jude Moses Anto Devakanth, R Rajalakshmi, P Velmurugadass
An energy-aware heart disease prediction system using ESMO and optimal deep learning model for healthcare monitoring in IoT. Journal of biomolecular structure & dynamics (2024)
Qiwei Yang, Fangdie Ye, Lin Li, Jian Chu, Yijun Tian, Jianwei Cao, Sishun Gan, Aimin Jiang
Integration analysis of PLAUR as a sunitinib resistance and macrophage related biomarker in ccRCC, an in silicon and experimental study. Journal of biomolecular structure & dynamics (2024)
Zainab Mohebbinia, Rohoullah Firouzi, Mohammad Hossein Karimi-Jafari
Improving protein-ligand docking results using the Semiempirical quantum mechanics: testing on the PDBbind 2016 core set. Journal of biomolecular structure & dynamics (2024)
Samvedna Saini, Yatender Kumar
Structural and functional analysis of engineered antibodies for cancer immunotherapy: insights into protein compactness and solvent accessibility. Journal of biomolecular structure & dynamics (2024)
Lei Qian, Mohammad Khalid, Mohammed H Alqarni, Sultan K Alshmmari, Mohammad Ali Abdullah Almoyad, Shadma Wahab, Abdulrhman Alsayari, Shao-Ji Li
In-silico evaluation of Bismurrayaquinone-A phytochemical as a potential multifunctional inhibitor targeting dihydrofolate reductase: implications for anticancer and antibacterial drug development. Journal of biomolecular structure & dynamics (2024)
Neda Shakour, Saeideh Hoseinpoor, Fatemeh Rajabian, Sabikeh G Azimi, Mehrdad Iranshahi, Hojjat Sadeghi-Aliabadi, Farzin Hadizadeh
Discovery of non-peptide GLP-1r natural agonists for enhancing coronary safety in type 2 diabetes patients. Journal of biomolecular structure & dynamics (2024)
M Siddesh, R Sharanya, L Spoorthy, Dhruva Bhat, A H Udaya Kumar, null Mahesha, M K Hema, N K Lokanath
Investigation of the molecular basis of halogenated Schiff base derivative by combined crystallographic and computational studies. Journal of biomolecular structure & dynamics (2024)
Sandeep Jana, Suvankar Banerjee, Sandip Kumar Baidya, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
A combined ligand-based and structure-based in silico molecular modeling approach to pinpoint the key structural attributes of hydroxamate derivatives as promising meprin β inhibitors. Journal of biomolecular structure & dynamics (2024)
Si Jie Lim, Noor Dina Muhd Noor, Suriana Sabri, Mohd Shukuri Mohamad Ali, Abu Bakar Salleh, Siti Nurbaya Oslan
Features of the rare pathogen Meyerozyma guilliermondii strain SO and comprehensive in silico analyses of its adherence-contributing virulence factor agglutinin-like sequences. Journal of biomolecular structure & dynamics (2024)
Sharat Sarmah, Ibemhanbi Konthoujam, Vivek Prakash, Kripamoy Aguan, Atanu Singha Roy
Unleashing the binding interaction of chrysin-Cu(II) complex with the biomacromolecular targets: further studies of cell cytotoxicity and radical scavenging properties. Journal of biomolecular structure & dynamics (2024)
Mona Sohrabi, Mohammad Reza Bozorgmehr, Mohammad Momen-Heravi
Investigating the combined effect of copper, zinc, and iron ions on truncated and full-length Aβ peptides: insights from molecular dynamics simulation. Journal of biomolecular structure & dynamics (2024)
Samuel Michael, Porkodi Jeyaraman, Bhuvaneswari Marimuthu, Rajasekar Rajamanikam, Radha Thanasamy, Karuppiah Arunsunai Kumar, Liviu Mitu, Natarajan Raman
Pharmaceutical manifestation of Knoevenagel condensed metal (II) complexes through virtual, in vitro and in vivo assessments. Journal of biomolecular structure & dynamics (2024)
Jillian Dominique P Roxas, Maria Angela D San Juan, Al Rey C Villagracia, Rafael A Espiritu
An in silico analysis of the interaction of marine sponge-derived bioactive compounds with type 2 diabetes mellitus targets DPP-4 and PTP1B. Journal of biomolecular structure & dynamics (2024)
Pooja Maurya, Rohit Singh Rawat, Sampa Gupta, Shagun Krishna, Mohammad Imran Siddiqi, Koneni V Sashidhara, Dibyendu Banerjee
Synergy between human DNA ligase I and topoisomerase 1 unveils new therapeutic strategy for the management of colorectal cancer. Journal of biomolecular structure & dynamics (2024)
Marina Vesović, Ratomir Jelić, Miloš Nikolić, Nikola Nedeljković, Ana Živanović, Andriana Bukonjić, Emina Mrkalić, Gordana Radić, Zoran Ratković, Jakob Kljun, Dušan Tomović
Investigation of the interaction between S-isoalkyl derivatives of the thiosalicylic acid and human serum albumin. Journal of biomolecular structure & dynamics (2024)
Yifan Jin, Syed Jawad Asad Gillani, Farah Batool, Fahad M Alshabrmi, Eid A Alatawi, Yasir Waheed, Anwar Mohammad, Abbas Khan, Dong-Qing Wei
Structural and molecular investigation of the impact of S30L and D88N substitutions in G9R protein on coupling with E4R from Monkeypox virus (MPXV). Journal of biomolecular structure & dynamics (2024)
Modhi O Alotaibi, Nahaa M Alotaibi, Maha Abdullah Alwaili, Nawaf Alshammari, Mohd Adnan, Mitesh Patel
Natural sapogenins as potential inhibitors of aquaporins for targeted cancer therapy: computational insights into binding and inhibition mechanism. Journal of biomolecular structure & dynamics (2024)
Ravi Kant, Rahul Kaushik, Madhu Chopra, Daman Saluja
Structure-based drug discovery to identify SARS-CoV2 spike protein-ACE2 interaction inhibitors. Journal of biomolecular structure & dynamics (2024)
Basharat Ahmad Bhat, Abdullah Algaissi, Nizar A Khamjan, Tanvir Ul Hassan Dar, Sajad Ahmad Dar, Venkatramanan Varadharajan, Naif A Qasir, Mohtashim Lohani
Exploration of comprehensive marine natural products database against dengue viral non-structural protein 1 using high-throughput computational studies. Journal of biomolecular structure & dynamics (2024)
Ali A Rabaan, Muhammad A Halwani, Ahmad A Alshehri, Maha F Al-Subaie, Zainab H Almansour, Bashayer M AlShehail, Nouf Alotaibi, Faryal Khamis, Nawal A Al Kaabi, Ghaneema Alsomali, Ali S Alqahtani, Mohammed Alissa
Bioprospecting of Meliaceae family phytomolecules for the treatment of monkeypox virus infection: a QSAR modeling and MD simulation approach. Journal of biomolecular structure & dynamics (2024)
Shahebaaz K Pathan, Amruta Shelar, Satish Deshmukh, Firoz A Kalam Khan, Siddique Akber Ansari, Irfan Aamer Ansari, Rajesh B Patil, Rohidas Arote, Omprakash Bhusnure, Rajendra H Patil, Jaiprakash N Sangshetti
Exploring antibiofilm potential of some new imidazole analogs against C. albicans: synthesis, antifungal activity, molecular docking and molecular dynamics studies. Journal of biomolecular structure & dynamics (2024)
Linxiao Wang, Dang Fan, Wei Ruan, Xiaoling Huang, Wufu Zhu, Yuanbiao Tu, Pengwu Zheng
T6496 targeting EGFR mediated by T790M or C797S mutant: machine learning, virtual screening and bioactivity evaluation study. Journal of biomolecular structure & dynamics (2024)
Allen T Gordon, Eric C Hosten, Sandy van Vuuren, Adeniyi S Ogunlaja
Copper(II)-photocatalyzed Hydrocarboxylation of Schiff bases with CO 2 : antimicrobial evaluation and in silico studies of Schiff bases and unnatural α-amino acids. Journal of biomolecular structure & dynamics (2024)
Leyla Yurttaş, Asaf Evrim Evren, Huda AlChaib, Halide Edip Temel, Gülşen Akalin Çiftçi
Synthesis, molecular docking, and molecular dynamic simulation studies of new 1,3,4-thiadiazole derivatives as potential apoptosis inducers in A549 lung cancer cell line. Journal of biomolecular structure & dynamics (2024)
Marzieh Gharouni, Hamid Mosaddeghi
Evaluation of mutations on O 6 -methylguanine methyl transferase structure and its interactions: molecular dynamics simulation study. Journal of biomolecular structure & dynamics (2024)
Faisal F Albaqami, Ameer S Sahib, Khalid M Alharthy, Ali Altharawi, Mohammad Y Alshahrani, Mohammed Abed Jawad, Muath Suliman, Irfan Ahmad
A phenanthroline-based erbium (III) complex: molecular docking, DNA/BSA -binding and biological evaluation. Journal of biomolecular structure & dynamics (2024)
Mhamed Elbouhi, Mohamed Ouabane, Kamal Tabti, Hassan Badaoui, Oumayma Abdessadak, Moulay Ahfid El Alaouy, Khalid Elkamel, Tahar Lakhlifi, Abdelouahid Sbai, Mohammed Aziz Ajana, Mohammed Bouachrine
Computational evaluation of 1,2,3-triazole-based VEGFR-2 inhibitors: anti-angiogenesis potential and pharmacokinetic assessment. Journal of biomolecular structure & dynamics (2024)
S Birendra Kumar, Aishwarya Girish, Samruddhi Sutar, Suheeth Amberi Premanand, Vrinda Garg, Arvind Kumar Yadav, Rohit Shukla, Thirupathihalli Pandurangappa Krishna Murthy, Tiratha Raj Singh
A computational study on structural and functional consequences of nsSNPs in human dopa decarboxylase. Journal of biomolecular structure & dynamics (2024)
Abdelkader Tabbiche, Abdelaziz Bouchama, Khadidja Fadli, Basharat Ahmad, Neeraj Kumar, Chaabane Chiter, Messaoud Yahiaoui, Farouk Zaidi, Kaouther Boudjemaa, Necmi Dege, Amel Djedouani, Nadjib Chafai
Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and in vitro / in silico evaluation. Journal of biomolecular structure & dynamics (2024)
Ali Zari, Lina A F Kurdi, Fatima A Jaber, Khalid M S Alghamdi, Talal A Zari, Ahmed Bahieldin, Khalid Rehman Hakeem, Hanan S Alnahdi, Sherif Edris, Ghulam Md Ashraf
Investigation and drug design for novel molecules from natural products as inhibitors for controlling multiple myeloma disease using in-silico tools. Journal of biomolecular structure & dynamics (2024)
Irina Tuszynska, Paweł Bednarz, Bartek Wilczynski
Effective modeling of the chromatin structure by coarse-grained methods. Journal of biomolecular structure & dynamics (2024)