Works in Journal of Biomolecular Structure & Dynamics, 2023, Vol 41, Issue 14

Results: 40

Drug repurposing against galectin-3 using simulation-based studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6909, doi. 10.1080/07391102.2022.2120538

By:

Ashraf, Ghulam Md;
Rehan, Mohd;
Alsayed, Alhuseen O.;
Somvanshi, Pallavi;
Haque, Shafiul

Publication type:

Article

Assessment of tools for RNA secondary structure prediction and extraction: a final-user perspective.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6917, doi. 10.1080/07391102.2022.2116110

By:

Matarrese, Margherita A. G.;
Loppini, Alessandro;
Nicoletti, Martina;
Filippi, Simonetta;
Chiodo, Letizia

Publication type:

Article

Systems biology approach delineates critical pathways associated with disease progression in rheumatoid arthritis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6969, doi. 10.1080/07391102.2022.2115555

By:

Srimadh Bhagavatham, Sai Krishna;
Pulukool, Sujith Kumar;
Pradhan, Sai Sanwid;
R., Saiswaroop;
Ashok Naik, Ashwin;
V. M., Datta Darshan;
Sivaramakrishnan, Venketesh

Publication type:

Article

Absolute binding free energies of mucroporin and its analog mucroporin-M1 with the heptad repeat 1 domain and RNA-dependent RNA polymerase of SARS-CoV-2.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6957, doi. 10.1080/07391102.2022.2114014

By:

Souza, Felipe Rodrigues;
Moura, Paloma Guimarães;
Costa, Rayla Kelly Magalhães;
Silva, Rudielson Santos;
Pimentel, André Silva

Publication type:

Article

Interdisciplinary in silico studies to understand in-depth molecular level mechanism of drug resistance involving NS3-4A protease of HCV.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6937, doi. 10.1080/07391102.2022.2113823

By:

Hazra, Mousumi;
Dubey, Ramesh Chandra

Publication type:

Article

2D-QSAR, docking, molecular dynamics, studies of PF-07321332 analogues to identify alternative inhibitors against 3CL<sup>pro</sup> enzyme in SARS-CoV disease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6991, doi. 10.1080/07391102.2022.2113822

By:

Bitam, Said;
Hamadache, Mabrouk;
Hanini, Salah

Publication type:

Article

Identification of NEK7 inhibitors: structure based virtual screening, molecular docking, density functional theory calculations and molecular dynamics simulations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6894, doi. 10.1080/07391102.2022.2113563

By:

Aziz, Mubashir;
Ejaz, Syeda Abida;
Rehman, Hafiz Muzzammel;
Alsubaie, A. SA.;
Mahmoud, K. H.;
Siddique, Farhan;
Al-Buriahi, M. S.;
Alrowaili, Z. A.

Publication type:

Article

Analysis of medicinal and therapeutic potential of Withania somnifera derivatives against COVID-19.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6883, doi. 10.1080/07391102.2022.2112977

By:

Gheshlaghi, Saman Zare;
Nakhaei, Ebrahim;
Ebrahimi, Ali;
Jafari, Majid;
Shahraki, Asiyeh;
Rezazadeh, Shiva;
Saberinasab, Erfan;
Nowroozi, Alireza;
Hosseini, Seyede Samira

Publication type:

Article

Phytochemical drug discovery for COVID-19 using high-resolution computational docking and machine learning assisted binder prediction.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6643, doi. 10.1080/07391102.2022.2112976

By:

Wang, Zirui;
Belecciu, Theodore;
Eaves, Joelle;
Reimers, Mark;
Bachmann, Michael H.;
Woldring, Daniel

Publication type:

Article

Identification of a promising inhibitor from Illicium verum (star anise) against the main protease of SARS-CoV-2: insights from the computational study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6866, doi. 10.1080/07391102.2022.2112621

By:

Tripathi, Manish Kumar;
Singh, Pushpendra;
Kumar, Mukesh;
Sharma, Kuldeep;
Singh, T. P.;
Ethayathulla, A. S.;
Kaur, Punit

Publication type:

Article

Rational design of 1,2,3-triazole hybrid structures as novel anticancer agents: synthesis, biological evaluation and molecular docking studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6857, doi. 10.1080/07391102.2022.2112620

By:

Çot, Aynur;
Çeşme, Mustafa;
Onur, Sultan;
Aksakal, Elif;
Şahin, İrfan;
Tümer, Ferhan

Publication type:

Article

HIF1 inhibition of the biflavonoids against pancreas cancer: drug-likeness, bioavailability, ADMET, PASS, molecular docking, molecular dynamics, and MM/GBSA calculations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6845, doi. 10.1080/07391102.2022.2112619

By:

Frota, Lucas Soares;
da Rocha, Matheus Nunes;
Bezerra, Lucas Lima;
da Fonseca, Aluísio Marques;
Marinho, Emmanuel Silva;
de Morais, Selene Maia

Publication type:

Article

Interaction of panduratin A and derivatives with the SARS-CoV-2 main protease (m<sup>pro</sup>): a molecular docking study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6834, doi. 10.1080/07391102.2022.2112618

By:

Vergoten, Gérard;
Bailly, Christian

Publication type:

Article

Repurposing small molecules of Tephrosia purpurea against SARS-CoV-2 main protease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6822, doi. 10.1080/07391102.2022.2112616

By:

Sahoo, Rosaleen;
Sahu, Parameswar;
Swargam, Sandeep;
Kumari, Indu;
Behera, Banshidhar

Publication type:

Article

Crystal structure analysis and molecular dynamics simulations of arginase from Thermus thermophilus.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6811, doi. 10.1080/07391102.2022.2112615

By:

K, Dhanalakshmi;
Kuramitsu, Seiki;
Yokoyama, Shigeyuki;
Thirumananseri, Kumarevel;
Ponnuraj, Karthe

Publication type:

Article

Identification of new small molecule monoamine oxidase-B inhibitors through pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6789, doi. 10.1080/07391102.2022.2112082

By:

Kumar, Sandeep;
Ayyannan, Senthil Raja

Publication type:

Article

Discovery of novel potential inhibitors of TMPRSS2 and Mpro of SARS‐CoV‐2 using E-pharmacophore and docking-based virtual screening combined with molecular dynamic and quantum mechanics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6775, doi. 10.1080/07391102.2022.2112080

By:

Mahgoub, Mohanad A.;
Alnaem, Ahmed;
Fadlelmola, Mohammed;
Abo-idris, Mazin;
Makki, Alaa A.;
Abdelgadir, Abdelgadir A.;
Alzain, Abdulrahim A.

Publication type:

Article

Virtual screening and molecular dynamics study of natural products against Rab10 for the treatment of Alzheimer's disease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6728, doi. 10.1080/07391102.2022.2112079

By:

Alves, Levy Bueno;
Castillo-Ordoñez, Willian Orlando;
Giuliatti, Silvana

Publication type:

Article

Atom-based 3D-QSAR and DFT analysis of 5‐substituted 2‐acylaminothiazole derivatives as HIV-1 latency-reversing agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6759, doi. 10.1080/07391102.2022.2112078

By:

Khan, Mohammad Aqueel;
Singh, Sanjeev Kumar

Publication type:

Article

Identifying Isoononin and Candidissiol as Rho-associated protein kinase 1 (ROCK1) inhibitors: a combined virtual screening and MD simulation approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6749, doi. 10.1080/07391102.2022.2111362

By:

Alotaibi, Bader Saud;
Joshi, Jatin;
Hasan, Mohammad Raghibul;
Khan, Mohd Shahnawaz;
Alharethi, Salem Hussain;
Mohammad, Taj;
Alhumaydhi, Fahad A.;
Elasbali, Abdelbaset Mohamed;
Hassan, Md. Imtaiyaz

Publication type:

Article

Virtual screening reveals liquiritigenin as a broad-spectrum inhibitor of SARS-CoV-2 variants of concern: an in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6709, doi. 10.1080/07391102.2022.2111361

By:

Ahmed, Sheikh Sunzid;
Al-Mamun, Abdullah;
Hossain, Shah Imran;
Akter, Farzana;
Ahammad, Ishtiaque;
Chowdhury, Zeshan Mahmud;
Salimullah, Md.

Publication type:

Article

Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6695, doi. 10.1080/07391102.2022.2111360

By:

Akkoc, Senem;
Karatas, Halis;
Muhammed, Muhammed Tilahun;
Kökbudak, Zülbiye;
Ceylan, Ahmet;
Almalki, Faisal;
Laaroussi, Hamid;
Ben Hadda, Taibi

Publication type:

Article

New sulphonamide-peptide hybrid molecules as potential PBP 2a ligands and methicillin resistant Staphylococcus aureus actives.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6684, doi. 10.1080/07391102.2022.2111359

By:

Ibezim, Akachukwu;
Onuku, Raphael;
Ottih, Chidalu;
Ezeonu, Ifeoma;
Onoabedje, Efeturi;
Ramanathan, Karuppasamy;
Nwodo, Ngozi

Publication type:

Article

Immunoinformatics design of multi-epitope peptide for the diagnosis of Schistosoma haematobium infection.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6676, doi. 10.1080/07391102.2022.2111358

By:

Oladipo, Elijah Kolawole;
Jimah, Esther Moradeyo;
Irewolede, Boluwatife Abayomi;
Folakanmi, Elizabeth Oluwatoyin;
Olubodun, Odunola Abimbola;
Adediran, Daniel Adewole;
Akintibubo, Samuel Adebowale;
Odunlami, Foluso Daniel;
Olufemi, Seun Elijah;
Ojo, Taiwo Ooreoluwa;
Akinro, Omodamola Paulina;
Hezekiah, Oluwaseun Samuel;
Olayinka, Adenike Titilayo;
Abiala, Grace Asegunloluwa;
Idowu, Akindele Felix;
Ogunniran, James Akinwunmi;
Ikuomola, Mary Omotoyinbo;
Adegoke, Hadijat Motunrayo;
Idowu, Usman Abiodun;
Akindiya, Olawumi Elizabeth

Publication type:

Article

Novel drug design framework as a response to neglected and emerging diseases.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6664, doi. 10.1080/07391102.2022.2110519

By:

Kulczyk, Stanisław;
Koszytkowska-Stawińska, Mariola

Publication type:

Article

Unveiling the multitargeted potential of N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine (NSL-CG) against SARS CoV-2: a virtual screening and molecular dynamics simulation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6633, doi. 10.1080/07391102.2022.2110158

By:

Alghamdi, Youssef Saeed;
Mashraqi, Mutaib M.;
Alzamami, Ahmad;
Alturki, Norah A.;
Ahmad, Shaban;
Alharthi, Afaf Awwadh;
Alshamrani, Saleh;
Asiri, Saeed A.

Publication type:

Article

Giloy: a potential anti-COVID-19 herb with propitious pharmacological attributes: a short review.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 7001, doi. 10.1080/07391102.2022.2110157

By:

Arora, Shefali;
Goyal, Anjali;
Rawat, Devendra Singh;
Samantha, Krishna

Publication type:

Article

Anti-lung cancer drug discovery approaches by polysaccharides: an in silico study, quantum calculation and molecular dynamics study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6616, doi. 10.1080/07391102.2022.2110156

By:

Kobir, Md. Eleas;
Ahmed, Asif;
Roni, Md. Abul Hasan;
Chakma, Unesco;
Amin, Md. Ruhul;
Chandro, Akhel;
Kumer, Ajoy

Publication type:

Article

Chemoprofiling and insilico prioritization of bioactive compounds from Laetiporus versisporus (Lloyd) Imazeki reveals potential Bcl-2 inhibitor.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6603, doi. 10.1080/07391102.2022.2110155

By:

G, Shoba;
A, Samdani;
Vetrivel, Umashankar;
Ayyakannu, Usha Raja Nanthini

Publication type:

Article

Interaction of the insecticide bioallethrin with human hemoglobin: biophysical, in silico and enzymatic studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6591, doi. 10.1080/07391102.2022.2109756

By:

Arif, Amin;
Hashmi, Md. Amiruddin;
Salam, Samreen;
Younus, Hina;
Mahmood, Riaz

Publication type:

Article

Association study of leptin receptor polymorphisms in women with obesity and their impact on protein domains: a case-control study and in silico analyses.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6546, doi. 10.1080/07391102.2022.2109755

By:

El Fessikh, Meriem;
Elkarhat, Zouhair;
Flatters, Delphine;
Camproux, Anne-Claude;
Belghiti, Hakim;
Guerinech, Hassania;
Bakri, Youssef;
Dakka, Nadia;
El Baghdadi, Jamila

Publication type:

Article

A computational study to target necroptosis via RIPK1 inhibition.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6502, doi. 10.1080/07391102.2022.2108900

By:

Bepari, Asim Kumar;
Takebayashi, Hirohide;
Namme, Jannatun Nayem;
Rahman, Ghazi Muhammad Sayedur;
Reza, Hasan Mahmud

Publication type:

Article

Development of QSAR model using machine learning and molecular docking study of polyphenol derivatives against obesity as pancreatic lipase inhibitor.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6569, doi. 10.1080/07391102.2022.2109753

By:

Modanwal, Shristi;
Maurya, Akhilesh Kumar;
Mishra, Saurav Kumar;
Mishra, Nidhi

Publication type:

Article

Molecular insights into the structural and dynamical changes of calcium channel TRPV6 induced by its interaction with phosphatidylinositol 4,5-bisphosphate.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6559, doi. 10.1080/07391102.2022.2109752

By:

Wang, Lingyun;
Cai, Ruiqi;
Chen, Xing-Zhen;
Peng, Ji-Bin

Publication type:

Article

Spectrin: an alternate target for cytoskeletal drugs.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6534, doi. 10.1080/07391102.2022.2109063

By:

Dutta, Sansa;
Bose, Dipayan;
Ghosh, Semanti;
Chakrabarti, Abhijit

Publication type:

Article

Structural aspects of SARS-CoV-2 mutations: Implications to plausible infectivity with ACE-2 using computational modeling approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6518, doi. 10.1080/07391102.2022.2108901

By:

Gopi, Priyanka;
Gurnani, Manisha;
Singh, Shweta;
Sharma, Palak;
Pandya, Prateek

Publication type:

Article

Ab initio modelling of an essential mammalian protein: Transcription Termination Factor 1 (TTF1).

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6581, doi. 10.1080/07391102.2022.2109754

By:

Tiwari, Kumud;
Gangopadhyay, Aditi;
Singh, Gajender;
Singh, Vinay Kumar;
Singh, Samarendra Kumar

Publication type:

Article

Mechanistic insight toward EGFR activation induced by ATP: role of mutations and water in ATP binding patterns.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6492, doi. 10.1080/07391102.2022.2108497

By:

Laudadio, Emiliano;
Mobbili, Giovanna;
Sorci, Leonardo;
Galeazzi, Roberta;
Minnelli, Cristina

Publication type:

Article

High-resolution liquid chromatography and mass spectrometry (HR-LCMS) assisted phytochemical profiling and an assessment of anticancer activities of Gracilaria foliifera and Turbinaria conoides using in vitro and molecular docking analysis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6476, doi. 10.1080/07391102.2022.2108495

By:

Salunke, Mohini Anandrao;
Wakure, Balaji Sopanrao;
Wakte, Pravin Shridhar

Publication type:

Article

Molecular dynamics and docking studies on potentially active natural phytochemicals for targeting SARS-CoV-2 main protease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 14, p. 6459, doi. 10.1080/07391102.2022.2107573

By:

Karakkadparambil Sankaran, Sandhya;
Nair, Achuthsankar S.

Publication type:

Article