Works matching IS 13811991 AND DT 2024 AND VI 28 AND IP 2

Results: 29

Synthesis, characterization, molecular docking studies of Mn(II)Prolinedithiocarbamate and its potential as anticancer agents.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 889, doi. 10.1007/s11030-023-10627-5

By:

Jarre, Sulistiani;
Raya, Indah;
Prihantono;
Santi, Santi

Publication type:

Article

Synthesis, antitumor evaluation and computational study of thiazolidinone derivatives of dehydroabietic acid-based B ring-fused-thiazole.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 875, doi. 10.1007/s11030-023-10626-6

By:

Chen, Nai-Yuan;
Li, Cui-Ping;
Huang, Hong-Fei

Publication type:

Article

Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simulation approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 851, doi. 10.1007/s11030-023-10624-8

By:

Ebrahimi, Maryam;
Alijanianzadeh, Mahdi

Publication type:

Article

Developments of pyridodipyrimidine heterocycles and their biological activities.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 927, doi. 10.1007/s11030-023-10623-9

By:

Hammouda, Mohamed M.;
Elattar, Khaled M.;
El-Khateeb, Ayman Y.;
Hamed, Sahar E.;
Osman, Amany M. A.

Publication type:

Article

Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 805, doi. 10.1007/s11030-023-10622-w

By:

Luo, Xin;
Chen, Yifang;
Wang, Yu;
Xing, Zhifu;
Peng, Ju;
Chen, Jixiang

Publication type:

Article

An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 817, doi. 10.1007/s11030-023-10621-x

By:

Mitchell, Saige M.;
Heise, Ryan M.;
Murray, Molly E.;
Lambo, Dominic J.;
Daso, Rachel E.;
Banerjee, Ipsita A.

Publication type:

Article

Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 787, doi. 10.1007/s11030-023-10620-y

By:

Zhou, Aizhen;
Li, Xudong;
Zou, Jie;
Wu, Lingling;
Cheng, Bin;
Wang, Juan

Publication type:

Article

Synthetic, biological and optoelectronic properties of phenoxazine and its derivatives: a state of the art review.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 965, doi. 10.1007/s11030-023-10619-5

By:

Sadhu, Chandrita;
Mitra, Amrit Krishna

Publication type:

Article

Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 765, doi. 10.1007/s11030-023-10617-7

By:

Sureshan, Muthusamy;
Prabhu, Dhamodharan;
Rajamanikandan, Sundarraj;
Saraboji, Kadhirvel

Publication type:

Article

Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 749, doi. 10.1007/s11030-023-10615-9

By:

Lotha, Tsenbeni N.;
Richa, Kikoleho;
Sorhie, Viphrezolie;
Ketiyala;
Nakro, Vevosa;
Imkongyanger;
Ritse, Vimha;
Rudithongru, Lemzila;
Namsa, Nima D.;
Jamir, Latonglila

Publication type:

Article

Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 727, doi. 10.1007/s11030-023-10614-w

By:

Omoboyede, Victor;
Onile, Olugbenga Samson;
Oyeyemi, Bolaji Fatai;
Aruleba, Raphael Taiwo;
Fadahunsi, Adeyinka Ignatius;
Oke, Grace Ayomide;
Onile, Tolulope Adelonpe;
Ibrahim, Ochapa;
Adekiya, Tayo Alex

Publication type:

Article

In silico identification of a promising inhibitor of Fusarium oxysporum f. sp. Lycopersici, Secreted in Xylem 1 protein.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 711, doi. 10.1007/s11030-023-10613-x

By:

Rathore, Anuranjan Singh;
Gupta, Krishna Kant;
Chandrasekaran, Jeyabharathy;
Chandran, Sam Aldrin

Publication type:

Article

Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 693, doi. 10.1007/s11030-023-10612-y

By:

Desai, Nisheeth C.;
Jadeja, Dharmpalsinh J.;
Jethawa, Aratiba M.;
Ahmad, Iqrar;
Patel, Harun;
Dave, B. P.

Publication type:

Article

Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 671, doi. 10.1007/s11030-023-10611-z

By:

Tong, Jian-Bo;
Xiao, Xue-Chun;
Luo, Ding;
Xu, Hai-Yin;
Xing, Yi-Chuang;
Gao, Peng;
Liu, Yuan

Publication type:

Article

Decoding the mechanism of earthworm extract against wounds: an integrated metabolomics and network pharmacology study.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 631, doi. 10.1007/s11030-023-10609-7

By:

Wang, Dong;
Ruan, Zhen;
Wang, Ruihui;
Ma, Li;
Tang, Saiqing;
Wang, Xuejing;
Ma, Axue

Publication type:

Article

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 649, doi. 10.1007/s11030-023-10608-8

By:

Devi, Bharti;
Vasishta, Sumukh Satyanarayana;
Das, Bhanuranjan;
Baidya, Anurag T. K.;
Rampa, Rahul Salmon;
Mahapatra, Manoj Kumar;
Kumar, Rajnish

Publication type:

Article

Clarifying the mechanism of apigenin against blood–brain barrier disruption in ischemic stroke using systems pharmacology.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 609, doi. 10.1007/s11030-023-10607-9

By:

Wang, Xu;
Yu, ZiQiao;
Dong, Fuxiang;
Li, Jinjian;
Niu, Ping;
Ta, Qiyi;
Kan, JunMing;
Ma, Chunyu;
Han, Moxuan;
Yu, Junchao;
Zhao, Dexi;
Li, Jinhua

Publication type:

Article

Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 595, doi. 10.1007/s11030-023-10605-x

By:

Yao, Chun-Hsu;
Wu, Mine-Hsine;
Chang, Po-Wei;
Wu, Szu-Huei;
Song, Jen-Shin;
Huang, Hsing-Hao;
Chen, Yu-Chun;
Lee, Jinq-Chyi

Publication type:

Article

Therapeutic target mapping from the genome of Kingella negevensis and biophysical inhibition assessment through PNP synthase binding with traditional medicinal compounds.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 581, doi. 10.1007/s11030-023-10604-y

By:

Basharat, Zarrin;
Murtaza, Zainab;
Siddiqa, Aisha;
Alnasser, Sulaiman Mohammed;
Meshal, Alotaibi

Publication type:

Article

New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 563, doi. 10.1007/s11030-023-10603-z

By:

Ezelarab, Hend A. A.;
Ali, Taha F. S.;
Abbas, Samar H.;
Sayed, Ahmed M.;
Beshr, Eman A. M.;
Hassan, Heba A.

Publication type:

Article

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 553, doi. 10.1007/s11030-023-10601-1

By:

Nguyen, Trung Hai;
Thai, Quynh Mai;
Pham, Minh Quan;
Minh, Pham Thi Hong;
Phung, Huong Thi Thu

Publication type:

Article

A structure-based virtual high-throughput screening, molecular docking, molecular dynamics and MM/PBSA study identified novel putative drug-like dual inhibitors of trypanosomal cruzain and rhodesain cysteine proteases.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 531, doi. 10.1007/s11030-023-10600-2

By:

Eurtivong, Chatchakorn;
Zimmer, Collin;
Schirmeister, Tanja;
Butkinaree, Chutikarn;
Saruengkhanphasit, Rungroj;
Niwetmarin, Worawat;
Ruchirawat, Somsak;
Bhambra, Avninder S.

Publication type:

Article

Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 509, doi. 10.1007/s11030-023-10599-6

By:

Nair, Yamuna;
Joy, Francis;
Vinod, T. P.;
Vineetha, M. C.;
Kurup, M. R. Prathapachandra;
Kaya, Savaş;
Serdaroğlu, Goncagül;
Erkan, Sultan

Publication type:

Article

Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 497, doi. 10.1007/s11030-022-10596-1

By:

Deokar, Hemantkumar;
Deokar, Mrunalini;
Buolamwini, John K.

Publication type:

Article

In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 475, doi. 10.1007/s11030-022-10594-3

By:

Nkungli, Nyiang Kennet;
Fouegue, Aymard Didier Tamafo;
Tasheh, Stanley Numbonui;
Bine, Fritzgerald Kogge;
Hassan, Abrar Ul;
Ghogomu, Julius Numbonui

Publication type:

Article

Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 461, doi. 10.1007/s11030-022-10593-4

By:

Zhan, Wenliang;
Zhou, Ran;
Mao, Piao;
Yuan, Chunmei;
Zhang, Tao;
Liu, Yi;
Tian, Jiao;
Wang, Hua;
Xue, Wei

Publication type:

Article

Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 449, doi. 10.1007/s11030-022-10591-6

By:

Uslu, Dilara;
Abas, Burcin Irem;
Demirbolat, Gulen Melike;
Cevik, Ozge

Publication type:

Article

Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 901, doi. 10.1007/s11030-022-10590-7

By:

Das, Agneesh Pratim;
Agarwal, Subhash Mohan

Publication type:

Article

Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations.

Published in:

Molecular Diversity, 2024, v. 28, n. 2, p. 437, doi. 10.1007/s11030-022-10589-0

By:

Duda, Jarosław;
Podlewska, Sabina

Publication type:

Article