Works in Journal of Biomolecular Structure & Dynamics, 2024, Vol 42, Issue 7

Results: 37

Variolin B from sea sponge against lung cancer: a multitargeted molecular docking with fingerprinting and molecular dynamics simulation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3507, doi. 10.1080/07391102.2023.2272204

By:

Alsalmi, Ohud;
Mashraqi, Mutaib M.;
Alshamrani, Saleh;
Almasoudi, Hassan H.;
Alharthi, Afaf Awwadh;
Gharib, Amal F.

Publication type:

Article

In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3747, doi. 10.1080/07391102.2023.2226713

By:

Hassan, Sangar Ali;
Aziz, Dara Muhammed;
Abdullah, Media Noori;
Bhat, Ajmal R.;
Dongre, Rajendra S.;
Hadda, Taibi Ben;
Almalki, Faisal A.;
Kawsar, Sarkar M. A.;
Rahiman, Aziz Kalilur;
Ahmed, Sumeer;
Abdellattif, Magda H.;
Berredjem, Malika;
Sheikh, S. A.;
Jamalis, Joazaizulfazli

Publication type:

Article

COVID-19 diagnostic prediction on chest CT scan images using hybrid quantum-classical convolutional neural network.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3737, doi. 10.1080/07391102.2023.2226215

By:

Zhao, Haorong;
Deng, Xing;
Shao, Haijian;
Jiang, Yingtao

Publication type:

Article

Molecular changes in the testes of COVID-19 patients.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3731, doi. 10.1080/07391102.2023.2224881

By:

Demyashkin, G.;
Kogan, E.;
Boldyrev, D.;
Demura, T.;
Tyatyushkina, A.;
Annenkova, E.;
Semenov, K.;
Zorin, I.;
Zverev, A.

Publication type:

Article

A combined in vitro and molecular dynamics simulation studies unveil the molecular basis of the anticancer potential of piperine targeting AKT1 against prostate cancer.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3616, doi. 10.1080/07391102.2023.2220045

By:

Nayana, Prakash;
Manjunatha, Hanumanthappa;
Gollapalli, Pavan;
Ashok, Avinash Karkada;
Karal Andrade, Preema;
V, Vijayalaksmi

Publication type:

Article

Synthesis, biological evaluation and molecular modeling studies of modulated benzyloxychalcones as potential acetylcholinesterase inhibitors.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3604, doi. 10.1080/07391102.2023.2220032

By:

Abdalla Ali, Arman;
Mhamad, Shakhawan Ahmad;
Hasan, Aso Hameed;
Ahmad, Iqrar;
Abdullah, Siti Awanis;
Jamil, Shajarahtunnur;
Patel, Harun;
Murugesan, Sankaranarayanan;
Jamalis, Joazaizulfazli

Publication type:

Article

'Computational studies on coumestrol-ArlR interaction to target ArlRS signaling cascade involved in MRSA virulence'.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3712, doi. 10.1080/07391102.2023.2220028

By:

Verma, Abhishek Kumar;
Jaiswal, Grijesh;
Sultana, Kazi Nasrin;
Srivastava, Sandeep Kumar

Publication type:

Article

Identification of natural product-based effective inhibitors of spleen tyrosine kinase (SYK) through virtual screening and molecular dynamics simulation approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3459, doi. 10.1080/07391102.2023.2218938

By:

Ali, Tufail;
Anjum, Farah;
Choudhury, Arunabh;
Shafie, Alaa;
Ashour, Amal Adnan;
Almalki, Abdulraheem;
Mohammad, Taj;
Hassan, Md. Imtaiyaz

Publication type:

Article

Computational screening of natural MtbDXR inhibitors for novel anti-tuberculosis compound discovery.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3593, doi. 10.1080/07391102.2023.2218933

By:

Islam, Sabrina;
Salekeen, Rahagir;
Ashraf, Ayesha

Publication type:

Article

Comprehending the intermolecular interaction of dacomitinib with bovine serum albumin: experimental and theoretical approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3579, doi. 10.1080/07391102.2023.2218926

By:

Hu, Zhe-Ying;
Wang, Wan-Jun;
Hu, Lu;
Shi, Jie-Hua;
Jiang, Shao-Liang

Publication type:

Article

Synthesis, antitubercular profile and molecular docking studies of quinazolinone-based pyridine derivatives against drug-resistant tuberculosis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3307, doi. 10.1080/07391102.2023.2217928

By:

Raghu, M. S.;
Yogesh Kumar, K.;
Shamala, T.;
Alharti, Fahad A.;
Prashanth, M. K.;
Jeon, Byong-Hun

Publication type:

Article

Pharmacokinetics and drug-likeness of anti-cancer traditional Chinese medicine: molecular docking and molecular dynamics simulation study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3295, doi. 10.1080/07391102.2023.2216758

By:

Khan, Kanwal;
Albalawi, Karma;
Abbas, Muhammad Naseer;
Burki, Samiullah;
Musad Saleh, Ebraheem Abdu;
Al Mouslem, Abdulaziz;
Alsaiari, Ahad Amer;
A. Zaki, Magdi E.;
Khan, Afaq Ullah;
Alotaibi, Ghallab;
Jalal, Khurshid

Publication type:

Article

Artifical intelligence: a virtual chemist for natural product drug discovery.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3826, doi. 10.1080/07391102.2023.2216295

By:

Arora, Shefali;
Chettri, Sukanya;
Percha, Versha;
Kumar, Deepak;
Latwal, Mamta

Publication type:

Article

Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3814, doi. 10.1080/07391102.2023.2216293

By:

Zala, Ajayrajsinh R.;
Kumar, Dinesh;
Razakhan, Uvais;
Rajani, Dhanji P.;
Ahmad, Iqrar;
Patel, Harun;
Kumari, Premlata

Publication type:

Article

In silico and in vitro assays suggests Congo red dye degradation by a Lentinus sp. laccase enzyme.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3802, doi. 10.1080/07391102.2023.2216282

By:

Coelho, Glauciane Danusa;
Silva, Marco Antônio;
de Melo Pinheiro, Maria Alice;
Nadvorny, Daniela;
Costa Amador, Vinicius;
Maia, Rafael Trindade

Publication type:

Article

Analysis of the binding mechanism for a water-soluble Pd(II) complex containing β-amino alcohols with HSA applying experimental and computational methods.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3790, doi. 10.1080/07391102.2023.2216281

By:

Shahabadi, Nahid;
Ghaffari, Lida;
Mardani, Zahra;
Hadidi, Saba

Publication type:

Article

In-silico lead identification of the pan-mutant IDH1 and IDH2 inhibitors to target glioblastoma.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3764, doi. 10.1080/07391102.2023.2215884

By:

Balaji E, Vignesh;
Satarker, Sairaj;
Kumar, B. Harish;
Pandey, Samyak;
Birangal, Sumit Raosaheb;
Nayak, Usha Y.;
Pai, K. Sreedhara Ranganath

Publication type:

Article

Discovery of plant-based phytochemical as effective antivirals that target the non-structural protein C of the Nipah virus through computational methods.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3568, doi. 10.1080/07391102.2023.2214236

By:

Sureshan, Muthusamy;
Prabhu, Dhamodharan;
Joshua, Sharon Nissi;
Sasikumar, Shruti Vardhini;
Rajamanikandan, Sundarraj;
Govindhapriya, Muthukumar;
Umadevi, Venkatachalam;
Kadhirvel, Saraboji

Publication type:

Article

Carboxylic acid derivatives suppress the growth of Aspergillus flavus through the inhibition of fungal alpha-amylase.

Published in:

2024

By:

Hima, Sree;
Remya, Chandran;
Sadasivan, C.;
Dileep, K.V.

Publication type:

Letter to the Editor

The deleterious variants of N-acetylgalactosamine-6-sulfatase (GalN6S) enzyme trigger Morquio a syndrome by disrupting protein foldings.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3700, doi. 10.1080/07391102.2023.2214234

By:

Li, Jiuyi;
Khalid, Waqas Ahmad;
Imtiaz, Hina;
Huang, Lingkun;
Ali, Yasir;
Yousaf, Rimsha;
Gul, Fouzia;
Mahmood, Arif;
Shah, Abid Ali;
Deng, Huiyin;
Khattak, Saadullah

Publication type:

Article

3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3682, doi. 10.1080/07391102.2023.2214233

By:

El-Mernissi, Reda;
Khaldan, Ayoub;
Bouamrane, Soukaina;
Rehman, Hafiz Muzzammel;
Alaqarbeh, Marwa;
Ajana, Mohammed Aziz;
Lakhlifi, Tahar;
Bouachrine, Mohammed

Publication type:

Article

All-atoms molecular dynamics study to screen potent efflux pump inhibitors against KpnE protein of Klebsiella pneumoniae.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3492, doi. 10.1080/07391102.2023.2214232

By:

Dey, Suchanda;
Rout, Madhusmita;
Pati, Sanghamitra;
Singh, Mahender Kumar;
Dehury, Budheswar;
Subudhi, Enketeswara

Publication type:

Article

Synthesis, NMR kinetics and dynamic structure of a 17-mer heptaloop RNA hairpin carrying a 3-N-methyluridine nucleotide residue in the loop region.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3659, doi. 10.1080/07391102.2023.2214231

By:

Andac, Cenk A.;
Hornemann, Ulfert;
Noyanalpan, Ningur;
Stringfellow, Thomas C.

Publication type:

Article

Immunoinformatic based designing of potential immunogenic novel mRNA and peptide-based prophylactic vaccines against H5N1 and H7N9 avian influenza viruses.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3641, doi. 10.1080/07391102.2023.2214228

By:

Ghafoor, Dawood;
Zeb, Adnan;
Ali, Syed Shujait;
Ali, Muhammad;
Akbar, Fazal;
Ud Din, Zia;
Ur Rehman, Shoaib;
Suleman, Muhammad;
Khan, Wajid

Publication type:

Article

Design, synthesis, biological evaluation and docking analysis of pyrrolidine-benzenesulfonamides as carbonic anhydrase or acetylcholinesterase inhibitors and antimicrobial agents.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3441, doi. 10.1080/07391102.2023.2214224

By:

Poyraz, Samet;
Döndaş, H. Ali;
Yamali, Cem;
Belveren, Samet;
Demir, Yeliz;
Aydınoglu, Sabriye;
Döndaş, Naciye Yaktubay;
Taskin-Tok, Tugba;
Taş, Senanur;
Ülger, Mahmut;
Sansano, Jose M.

Publication type:

Article

Discovery of novel PARP-1 inhibitors using tandem in silico studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3396, doi. 10.1080/07391102.2023.2214223

By:

Bhatnagar, Aayushi;
Nath, Virendra;
Kumar, Neeraj;
Kumar, Vipin

Publication type:

Article

Identification of IL-2 inducible tyrosine kinase inhibitors by quantum mechanics and ligand based virtual screening approaches.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3630, doi. 10.1080/07391102.2023.2214220

By:

Khan, Alamgir;
Zia, Komal;
Khan, Salman Ali;
Khalid, Asaad;
Abdalla, Ashraf N.;
Bibi, Marium;
Ul-Haq, Zaheer

Publication type:

Article

The switch states of the GDP-bound HRAS affected by point mutations: a study from Gaussian accelerated molecular dynamics simulations and free energy landscapes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3363, doi. 10.1080/07391102.2023.2213355

By:

Bao, Huayin;
Wang, Wei;
Sun, Haibo;
Chen, Jianzhong

Publication type:

Article

Integration of ligand and structure-based pharmacophore screening for the identification of novel natural leads against Euchromatic histone lysine methyltransferase 2 (EHMT2/G9a).

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3535, doi. 10.1080/07391102.2023.2213346

By:

Jana, Abhisek;
Naga, Rahul;
Saha, Sougata;
Griñán-Ferré, Christian;
Banerjee, Deb Ranjan

Publication type:

Article

Structural insights of Labeo catla (catla) myxovirus resistance protein,GTP binding recognition and constitutive expression induced with Poly I:C.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3520, doi. 10.1080/07391102.2023.2213345

By:

Panda, Soumya Prasad;
Roy, Pragyan;
Soren, Dhananjay;
Ranjan Sahoo, Deepak;
Dehury, Budheswar;
Rout, Ajaya Kumar;
Behera, Bijay Kumar;
Das, Basanta Kumar

Publication type:

Article

Investigation on the mechanisms by which the herbal remedies induce anti-prostate cancer activity: uncovering the most practical natural compound.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3349, doi. 10.1080/07391102.2023.2213344

By:

Poustforoosh, Alireza;
Faramarz, Sanaz;
Negahdaripour, Manica;
Tüzün, Burak;
Hashemipour, Hassan

Publication type:

Article

Computational investigation of phytochemicals identified from medicinal plant extracts against tuberculosis.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3382, doi. 10.1080/07391102.2023.2213341

By:

Ponnusamy, Nirmaladevi;
Pillai, Girinath;
Arumugam, Mohanapriya

Publication type:

Article

Rational design of B-cell and T-cell multi epitope-based vaccine against Zika virus, an in silico study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3426, doi. 10.1080/07391102.2023.2213339

By:

Ganji, Mahmoud;
Bakhshi, Shohreh;
Ahmadi, Khadijeh;
Shoari, Alireza;
Moeini, Soheila;
Ghaemi, Amir

Publication type:

Article

In vitro and in silico analysis for elucidation of antioxidant potential of Djiboutian Avicennia Marina (Forsk.) Vierh. phytochemicals.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3410, doi. 10.1080/07391102.2023.2213338

By:

Mohamed, Ahmed Said;
Elmi, Abdirahman;
Spina, Rosella;
Kordofani, Maha A. Y.;
Laurain-Mattar, Dominique;
Nour, Hassan;
Abchir, Oussama;
Chtita, Samir

Publication type:

Article

2-Hydroxymethyl-18-crown-6 as an efficient organocatalyst for α-aminophosphonates synthesized under eco-friendly conditions, DFT, molecular docking and ADME/T studies.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3332, doi. 10.1080/07391102.2023.2213336

By:

Guezane-Lakoud, Samia;
Ferrah, Meriem;
Merabet-Khelassi, Mounia;
Touil, Nourhane;
Toffano, Martial;
Aribi-Zouioueche, Louisa

Publication type:

Article

A computational study to probe the binding aspects of potent polyphenolic inhibitors of pancreatic lipase.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3472, doi. 10.1080/07391102.2023.2212795

By:

Kottekad, Sanjay;
Roy, Sudip;
Dandamudi, Usharani

Publication type:

Article

Analysis of the binding pattern of NIK inhibitors by computational simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2024, v. 42, n. 7, p. 3318, doi. 10.1080/07391102.2023.2212782

By:

Tang, Yingkai

Publication type:

Article