Works in Journal of Biomolecular Structure & Dynamics, 2024, Vol 42, Issue 18

Results: 38

Elucidating the material basis and potential mechanisms of Daqinglong Decoction acting on influenza by UPLC-Q-TOF/MS and network pharmacology.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9587, doi. 10.1080/07391102.2023.2275173

By:

Xiao-yan, Gong;
Qiong-yu, Zhang;
Si-yuan, Tang

Publication type:

Article

Integrated analysis of single-cell transcriptome and structural biology approach reveals the dynamics changes of NP subtypes and roles of Menaquinone in attenuating intervertebral disc degeneration.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9439, doi. 10.1080/07391102.2023.2275172

By:

Zhao, Yingjing;
Mu, Yuxue;
Zou, Yujia;
Lei, Xin;
Ji, Rui;
Wei, Bingqian;
Wei, Tianyu;
Lu, Tianxing;
He, Zhijian;
Wang, Xinhui;
Li, Weihang;
Gao, Bo

Publication type:

Article

HPTLC based quantification of β-sitosterol from the leaves of Nyctanthes arbor-tristis and in-silico prediction of potential drug targeted towards cancer therapy.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9787, doi. 10.1080/07391102.2023.2275171

By:

Pareek, Shruti Shree;
Vijayvargia, Pratima;
Jha, Saroj Kumar;
Khandelwal, Deepika;
Vijayvergia, Rekha

Publication type:

Article

Integrated in-silico and in-vitro assessments of HDAC6 inhibitor efficacy in mitigating amyloid beta pathology in Alzheimer's disease.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9720, doi. 10.1080/07391102.2023.2274518

By:

Choudhary, Gajendra;
Prajapat, Manisha;
Kaur, Gurjeet;
Singh, Harvinder;
Mahendiratta, Saniya;
Prakash, Ajay;
Medhi, Bikash

Publication type:

Article

Apigenin promotes cell death in NCI-H23 cells by upregulation of PTEN: potential involvement of the binding of apigenin with WWP2 protein.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9705, doi. 10.1080/07391102.2023.2272743

By:

Borah, Sapna Mayuri;
Kma, Lakhon;
Darjee, Muskan Sonam;
Deka, Dikshit;
Lyngdoh, Anisha;
Sharan, Rajesh N.;
Baruah, Taranga Jyoti

Publication type:

Article

'In silico' repurposing new inhibitors of EGFR and VEGFR-2 kinases via biophysical mechanisms.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9571, doi. 10.1080/07391102.2023.2262038

By:

H. Ibraheim, Mona;
Maher, Ibrahim;
Khater, Ibrahim

Publication type:

Article

A molecular dynamics simulations analysis of repurposing drugs for COVID-19 using bioinformatics methods.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9561, doi. 10.1080/07391102.2023.2256864

By:

Ullah, Shahid;
Rahman, Wajeeha;
Ullah, Farhan;
Ullah, Anees;
Jehan, Riffat;
Iqbal, Muhammad Nasir;
Irfan, Muhammad

Publication type:

Article

Synthesis, anticancer activity and molecular modeling study of novel substituted triazole linked tetrafluoronaphthalene hybrid derivatives.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9767, doi. 10.1080/07391102.2023.2252914

By:

Erdoğan, Musa;
Comert Onder, Ferah

Publication type:

Article

Unraveling the impact of ORF3a Q57H mutation on SARS-CoV-2: insights from molecular dynamics.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9753, doi. 10.1080/07391102.2023.2252908

By:

Islam, Md. Jahirul;
Alom, Md. Siddik;
Hossain, Md. Shahadat;
Ali, Md Ackas;
Akter, Shaila;
Islam, Shafiqul;
Ullah, M. Obayed;
Halim, Mohammad A.

Publication type:

Article

In silico and immunoinformatics based multiepitope subunit vaccine design for protection against visceral leishmaniasis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9731, doi. 10.1080/07391102.2023.2252901

By:

Bhowmik, Deep;
Bhuyan, Achyut;
Gunalan, Seshan;
Kothandan, Gugan;
Kumar, Diwakar

Publication type:

Article

From sleep to cancer to neurodegenerative disease: the crucial role of Hsp70 in maintaining cellular homeostasis and potential therapeutic implications.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9812, doi. 10.1080/07391102.2023.2252509

By:

Ghosh, Shampa;
Vashisth, Kshitij;
Ghosh, Soumya;
Han, Sung Soo;
Bhaskar, Rakesh;
Sinha, Jitendra Kumar

Publication type:

Article

In-silico design, pharmacophore-based screening, and molecular docking studies reveal that benzimidazole-1,2,3-triazole hybrids as novel EGFR inhibitors targeting lung cancer.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9416, doi. 10.1080/07391102.2023.2252496

By:

Kumar, Sunil;
Ali, Iqra;
Abbas, Faheem;
Rana, Anurag;
Pandey, Sadanand;
Garg, Manoj;
Kumar, Deepak

Publication type:

Article

Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9547, doi. 10.1080/07391102.2023.2252116

By:

El Alaouy, Moulay Ahfid;
Alaqarbeh, Marwa;
Ouabane, Mohamed;
Zaki, Hanane;
ElBouhi, Mohamed;
Badaoui, Hassan;
Moukhliss, Youness;
Sbai, Abdelouahid;
Maghat, Hamid;
Lakhlifi, Tahar;
Bouachrine, Mohammed

Publication type:

Article

Identification of molecular signatures and molecular dynamics simulation of highly deleterious missense variants of key autophagy regulator beclin 1: a computational based approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9691, doi. 10.1080/07391102.2023.2252097

By:

Kaur, Sargeet;
Vashistt, Jitendraa;
Changotra, Harish

Publication type:

Article

Withania somnifera extract reduces gastric cancerous properties through inhibition of gankyrin in cellular milieu produced by Helicobacter pylori and Epstein Barr virus.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9399, doi. 10.1080/07391102.2023.2252096

By:

Kashyap, Dharmendra;
Roy, Rajarshi;
Varshney, Nidhi;
Baral, Budhadev;
Bagde, Pranit Hemant;
Kandpal, Meenakshi;
Kumar, Sachin;
Kar, Parimal;
Jha, Hem Chandra

Publication type:

Article

In-silico modeling of the interplay between APOE4, NLRP3, and ACE2-SPIKE complex in neurodegeneration between Alzheimer and SARS-CoV: implications for understanding pathogenesis and developing therapeutic strategies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9678, doi. 10.1080/07391102.2023.2252094

By:

A S, Sriranjini;
Thapliyal, Ashish;
Pant, Kumud

Publication type:

Article

Computer-aided anti-cancer drug discovery of EGFR protein based on virtual screening of drug bank, ADMET, docking, DFT and molecular dynamic simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9662, doi. 10.1080/07391102.2023.2252092

By:

Roney, Miah;
Dubey, Amit;
Hassan Nasir, Muhammad;
Tufail, Aisha;
Tajuddin, Saiful Nizam;
Mohd Aluwi, Mohd Fadhlizil Fasihi;
Huq, AKM Moyeenul

Publication type:

Article

An in-silico investigation and network pharmacology based approach to explore the anti-breast-cancer potential of Tecteria coadunata (Wall.) C. Chr.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9650, doi. 10.1080/07391102.2023.2252091

By:

Ram, Shraddha;
More-Adate, Pallavi;
Tagalpallewar, Amol A.;
Pawar, Anil T.;
Nagar, Shuchi;
Baheti, Akshay M.

Publication type:

Article

Molecularly imprinted polymer-based sensors for identification volatile compounds in pharmaceutical products: in silico rational design.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9639, doi. 10.1080/07391102.2023.2252090

By:

Fakih, Taufik Muhammad

Publication type:

Article

Identification of coastal pesticide pollutants as potent inhibitors of Bacillus pasteurii urease mediated calcium carbonate precipitation: a computational approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9628, doi. 10.1080/07391102.2023.2252089

By:

Ganapathy Vilasam Sreekala, Aparna;
Gupta, Krishna Kant;
Nathan, Vinod Kumar

Publication type:

Article

Introducing of novel class of pyrano[2,3-c]pyrazole-5-carbonitrile analogs with potent antimicrobial activity, DNA gyrase inhibition, and prominent pharmacokinetic and CNS toxicity profiles supported by molecular dynamic simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9529, doi. 10.1080/07391102.2023.2252088

By:

Almaghrabi, Mohammed;
Musa, Arafa;
Aljohani, Ahmed K. B.;
Ahmed, Hany E. A.;
Alsulaimany, Marwa;
Miski, Samar F.;
Mostafa, Ehab M.;
Hussein, Shaimaa;
Parambi, Della Grace Thomas;
Ghoneim, Mohammed M.;
Elgammal, Walid E.;
Halawa, Ahmed H.;
Hammad, Ali;
El-Agrody, Ahmed M.

Publication type:

Article

Design, synthesis, in silico ADME, DFT, molecular dynamics simulation, anti-tyrosinase, and antioxidant activity of some of the 3-hydroxypyridin-4-one hybrids in combination with acylhydrazone derivatives.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9518, doi. 10.1080/07391102.2023.2252087

By:

Fazel, Razieh;
Hassani, Bahareh;
Zare, Fateme;
Jokar Darzi, Habibollah;
Khoshneviszadeh, Mehdi;
Poustforoosh, Alireza;
Behrouz, Marzieh;
Sabet, Razieh;
Sadeghpour, Hossein

Publication type:

Article

In silico identification of potential protein kinase C alpha inhibitors from phytochemicals from IMPPAT database for anticancer therapeutics: a virtual screening approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9463, doi. 10.1080/07391102.2023.2252086

By:

Alshehri, Saad Ali;
Wahab, Shadma;
Almoyad, Mohammad Ali Abdullah

Publication type:

Article

Chalcones reloaded: an integration of network pharmacology and molecular docking for type 2 diabetes therapy.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9505, doi. 10.1080/07391102.2023.2252085

By:

Sabarathinam, Sarvesh;
Ganamurali, Nila

Publication type:

Article

Predicting the changes in neutralizing antibody interaction with G protein derived from Bangladesh isolates of Nipah virus: molecular dynamics based approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9388, doi. 10.1080/07391102.2023.2252084

By:

Dsouza, Norine;
C, Selvaa Kumar

Publication type:

Article

Acetylsalicylic acid-sulfa drugs conjugates as potential urease inhibitors and anti-inflammatory agents: bio-oriented drug synthesis, molecular docking, and dynamics simulation studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9373, doi. 10.1080/07391102.2023.2252083

By:

Ahmad, Saghir;
Abdul Qadir, Muhammad;
Ahmed, Mahmood;
Imran, Muhammad;
Yousaf, Numan;
Asari, Asnuzilawati;
Hameed, Abdul;
Muddassar, Muhammad

Publication type:

Article

An outlook of docking analysis and structure-activity relationship of pyrimidine-based analogues as EGFR inhibitors against non-small cell lung cancer (NSCLC).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9795, doi. 10.1080/07391102.2023.2252082

By:

Pal, Rohit;
Teli, Ghanshyam;
Sengupta, Sindhuja;
Maji, Lalmohan;
Purawarga Matada, Gurubasavaraja Swamy

Publication type:

Article

Insilico molecular modelling to identify PDK-1 targeting agents based on its protein–protein docking interaction.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9361, doi. 10.1080/07391102.2023.2252080

By:

Vennila, Kailasam N.;
Elango, Kuppanagounder P.

Publication type:

Article

Combining molecular modelling and experimental approaches to gain mechanistic insights into the LuxP drug target in Streptococcus pyogens.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9494, doi. 10.1080/07391102.2023.2252079

By:

Alothaim, Abdulaziz S.;
Alhoqail, Wardah A.;
Menakha, Muniraj;
Vijayakumar, Rajendran

Publication type:

Article

Categorization of hotspots into three types – weak, moderate and strong to distinguish protein–protein versus protein–peptide interactions.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9348, doi. 10.1080/07391102.2023.2252077

By:

Kumar. A, Kiran;
Rathore, R. S.

Publication type:

Article

Molecular insights of anticancer potential of usnic acid towards cervical cancer target proteins: An in silico validation for novel anti-cancer compound from lichens.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9475, doi. 10.1080/07391102.2023.2252076

By:

Murugesan, Balasubramanian;
Subramanian, Anandhi;
Bakthavachalam, Subha;
Rajendran, Kavitha;
Raju, Sowndarya;
Gabriel, Subha

Publication type:

Article

Computational insights into pediatric adenovirus inhibitors: in silico strategies for drug repurposing.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9614, doi. 10.1080/07391102.2023.2252072

By:

Sarkar, Kaushik;
Nandi, Subrata;
Das, Rajesh Kumar

Publication type:

Article

Flavonoids as potential reactivators of structural mutation p53Y220C by computational and cell-based studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9602, doi. 10.1080/07391102.2023.2252071

By:

Malhotra, Lakshay;
Kaur, Punit;
Ethayathulla, Abdul Samath

Publication type:

Article

Broadening the scope of WEE1 inhibitors: identifying novel drug candidates via computational approaches and drug repurposing.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9337, doi. 10.1080/07391102.2023.2251070

By:

Chandrasekaran, Jaikanth;
Sivakumaresan, Yogeetha;
Shankar, Keerthika;
Dickson, Melphiya;
Laya Saravana kumar, Shruthi;
Ramanathan, Lalitha;
Ahmad, Iqrar;
Patel, Harun

Publication type:

Article

Selected phytochemicals of Momordica charantia L. as potential anti-DENV-2 through the docking, DFT and molecular dynamic simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9325, doi. 10.1080/07391102.2023.2251069

By:

Huq, A. K. M. Moyeenul;
Roney, Miah;
Issahaku, Abdul Rashid;
Sapari, Suhaila;
Ilyana Abdul Razak, Fazira;
Soliman, Mahmoud E. S.;
Mohd Aluwi, Mohd Fadhlizil Fasihi;
Tajuddin, Saiful Nizam

Publication type:

Article

The pharmacological actions of Danzhi-xiaoyao-San on depression involve lysophosphatidic acid and microbiota-gut-brain axis: novel insights from a systems pharmacology analysis of a double-blind, randomized, placebo-controlled clinical trial.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9309, doi. 10.1080/07391102.2023.2251067

By:

Zhu, Xiuqing;
Wu, Shengwei;
Zhou, Yufang;
Xiao, Tao;
Xia, Liang;
Wang, Youtian;
Xiao, Aixiang;
Guo, Jianxiong;
Zhang, Ming;
Wen, Yuguan;
Shang, Dewei;
Yu, Lin

Publication type:

Article

Discovery of novel potent drugs for influenza by inhibiting the vital function of neuraminidase via fragment-based drug design (FBDD) and molecular dynamics simulation strategies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9294, doi. 10.1080/07391102.2023.2251065

By:

Bourougaa, Lotfi;
Ouassaf, Mebarka;
Shtaiwi, Amneh

Publication type:

Article

Quantum biochemistry description of PI3Kα enzyme bound to selective inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 18, p. 9283, doi. 10.1080/07391102.2023.2251063

By:

Freitas de Sousa, Francisca Joseli;
Nunes Azevedo, Francisca Fernanda;
Santos de Oliveira, Francisco Lucas;
Vieira Carletti, Jaqueline;
Freire, Valder Nogueira;
Zanatta, Geancarlo

Publication type:

Article