Molecular modeling of a series of dehydroquinate dehydratase type II inhibitors of Mycobacterium tuberculosis and design of new binders Paulo H. de S. MirandaEstela M. G. LourençoEuzébio G. Barbosa Original Article 09 December 2019 Pages: 1 - 12
Identification and molecular modeling of new quinolin-2-one thiosemicarbazide scaffold with antimicrobial urease inhibitory activity Mohammed A. I. ElbastawesyYaseen A. M. M. El-ShaierGamal El-Din A. Abuo-Rahma Original Article 08 January 2020 Pages: 13 - 27
Unexpected regio- and stereoselective [4 + 3] cycloaddition reaction of azomethine ylides with benzylidene thiazolidinediones: synthesis of pharmacologically active spiroindoline oxazepine derivatives and theoretical study Mahboobeh ZahedifarBehjat PouramiriAbdollah Ramzani Ghara Original Article 21 December 2019 Pages: 29 - 43
Novel amide derivatives of 3-phenylglutaric acid as potent soluble epoxide hydrolase inhibitors Elham RezaeeSomayeh Minaei AmrolahSayyed Abbas Tabatabai Original Article 23 December 2019 Pages: 45 - 53
Dihydroquinoline derivative as a potential anticancer agent: synthesis, crystal structure, and molecular modeling studies W. F. VazJ. M. F. CustodioH. B. Napolitano Original Article 03 January 2020 Pages: 55 - 66
Fe3O4@C@OSO3H as an efficient, recyclable magnetic nanocatalyst in Pechmann condensation: green synthesis, characterization, and theoretical study Zahra SamieiSomayeh Soleimani-AmiriZahra Azizi Original Article 11 January 2020 Pages: 67 - 86
Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method Shahin AhmadiHosein GhanbariNeda Azimi Original Article 13 January 2020 Pages: 87 - 97
Regioselective and stereoselective synthesis of epithiomethanoiminoindeno[1,2-b]furan-3-carbonitrile: heterocyclic [3.3.3]propellanes Alaa A. HassanNasr K. MohamedMartin Nieger Original Article 09 January 2020 Pages: 99 - 108
Expedient synthesis of novel antibacterial hydrazono-4-thiazolidinones under catalysis of a natural-based binary ionic liquid Maedeh Saeedi MirakmahalehKurosh Rad-MoghadamSoroush Falakro Original Article 14 January 2020 Pages: 109 - 119
A catalyst-free approach to synthesis of spiroacenaphthylene-pyranopyrazole derivatives in water media Zeinab AmiriMohammad Bayat Original Article 29 January 2020 Pages: 121 - 129
A facile and efficient multicomponent ultrasound-assisted “on water” synthesis of benzodiazepine ring Suresh Kumar MauryDhirendra KumarSundaram Singh Original Article 10 January 2020 Pages: 131 - 142
Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives Faiza SerajKanwalShahnaz Perveen Original Article 21 January 2020 Pages: 143 - 157
Design, synthesis and antifungal activity of (E)-3-acyl-5-(methoxyimino)-1,5-dihydrobenzo[e][1,2]oxazepin-4(3H)-one analogues Dongyan YangHaixia WangTatiana V. Glukhareva Original Article 21 January 2020 Pages: 159 - 169
Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking Davut AvcıSümeyye AltürkNecmi Dege Original Article 21 January 2020 Pages: 171 - 189
Antibacterial evaluation and molecular docking studies of pyrazole–thiosemicarbazones and their pyrazole–thiazolidinone conjugates Oluwakemi EbenezerAshona Singh-PillayParvesh Singh Original Article 21 February 2020 Pages: 191 - 204
Diversity-oriented synthesis and antifungal activities of novel pimprinine derivative bearing a 1,3,4-oxadiazole-5-thioether moiety Zi-Long SongYun ZhuMing-Zhi Zhang Original Article 13 February 2020 Pages: 205 - 221
Molecular docking studies, biological evaluation and synthesis of novel 3-mercapto-1,2,4-triazole derivatives Javad GhanaatMohammad A. KhalilzadehDaryoush Zareyee Original Article 17 February 2020 Pages: 223 - 232
Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology Jiu-wang YuHong-wei YuanLeng-ge Si Original Article Open access 04 March 2020 Pages: 233 - 248
Polarizability: a promising descriptor to study chemical–biological interactions Hiteshi TandonPrabhat RanjanVandana Suhag Original Article 07 March 2020 Pages: 249 - 262
Design of potential anti-tumor PARP-1 inhibitors by QSAR and molecular modeling studies Zeinab Abbasi-RadmoghaddamSiavash RiahiMohammad Mohammadi-Khanaposhtanai Original Article 05 March 2020 Pages: 263 - 277
Synthesis, biological evaluation, theoretical investigations, docking study and ADME parameters of some 1,4-bisphenylhydrazone derivatives as potent antioxidant agents and acetylcholinesterase inhibitors Imene Amine KhodjaHoussem Boulebd Original Article 07 March 2020 Pages: 279 - 290
Design, synthesis, and molecular docking studies of new [1,2,4]triazolo[4,3-a]quinoxaline derivatives as potential A2B receptor antagonists Hany G. EzzatAshraf H. BayoumiHamada S. Abulkhair Original Article 12 March 2020 Pages: 291 - 306
Investigation of the cytotoxicity of bioinspired coumarin analogues towards human breast cancer cells Leonidas GkionisEleni KavetsouAnnalisa Tirella Original Article Open access 23 April 2020 Pages: 307 - 321
Application of nitrogen-rich porous organic polymer for the solid-phase synthesis of 2-amino-4H-benzo[b]pyran scaffolds using ball milling process Lia ZaharaniNader Ghaffari KhalighMohd Rafie Johan Original Article 02 May 2020 Pages: 323 - 332
Ellagic acid and human cancers: a systems pharmacology and docking study to identify principal hub genes and main mechanisms of action Hamid CheshomiAhmad Reza BahramiMaryam M. Matin Original Article 14 May 2020 Pages: 333 - 349
Structure-based drug design, synthesis and screening of MmaA1 inhibitors as novel anti-TB agents Hymavathi VeeravarapuVasavi MalkhedMurali Krishna Kumar Muthyala Original Article 12 June 2020 Pages: 351 - 366
Discovery of new small-molecule cyclin-dependent kinase 6 inhibitors through computational approaches Xiaojiao LuoYu ZhaoJun He Original Article 08 August 2020 Pages: 367 - 382
Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach Ashish M. KanhedDushyant V. PatelMange Ram Yadav Original Article 31 July 2020 Pages: 383 - 401
Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies Abdallah TurkyAshraf H. BayoumiHamada S. Abulkhair Original Article 23 August 2020 Pages: 403 - 420
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation Chirag N. PatelSivakumar Prasanth KumarRakesh M. Rawal Original Article 29 September 2020 Pages: 421 - 433
Synthesis, characterization, antibacterial evaluation, 2D-QSAR modeling and molecular docking studies for benzocaine derivatives Israa TahaEman M. KeshkAhmed Fekri Original Article 25 September 2020 Pages: 435 - 459
Synthesis of 3,3′-methylenebis(4-hydroxyquinolin-2(1H)-ones) of prospective anti-COVID-19 drugs Ashraf A. AlyAlaa A. HassanSara M. Mostafa Original Article 14 September 2020 Pages: 461 - 471
Synthesis of 1,2,3-triazolyl nucleoside analogues and their antiviral activity Olga V. AndreevaBulat F. GarifullinVladimir E. Kataev Original Article 15 September 2020 Pages: 473 - 490
The evaluation of 1-tetralone and 4-chromanone derivatives as inhibitors of monoamine oxidase Stephanus J. CloeteClarina I. N’DaJacobus P. Petzer Original Article 24 September 2020 Pages: 491 - 507
Electro-organic synthesis of tetrahydroimidazo[1,2-a]pyridin-5(1H)-one via a multicomponent reaction Mohammad Reza AsghariganjehAli Asghar MohammadiSomayeh Makarem Short Communication 09 January 2020 Pages: 509 - 516
Targeting the menaquinol binding loop of mycobacterial cytochrome bd oxidase Amaravadhi HarikishoreSherilyn Shi Min ChongGerhard Grüber Short Communication 14 January 2020 Pages: 517 - 524
Flexible multidentate benzyldiamine derivatives with high affinity for β-amyloid in cerebral amyloid angiopathy Yujia HeTingting FuJianhua Jia Short Communication 14 May 2020 Pages: 525 - 533
Synthetic strategies, SAR studies, and computer modeling of indole 2 and 3-carboxamides as the strong enzyme inhibitors: a review Gholamabbas ChehardoliAsrin Bahmani Comprehensive review 12 May 2020 Pages: 535 - 550
Rational approaches for the design of various GABA modulators and their clinical progression Kavita BhagatJatinder V. SinghPreet Mohinder S. Bedi Comprehensive review 13 March 2020 Pages: 551 - 601
Most recent strategies targeting estrogen receptor alpha for the treatment of breast cancer Nitish KumarHarmandeep Kaur GulatiPreet Mohinder Singh Bedi Comprehensive review 04 September 2020 Pages: 603 - 624
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to Probir Kumar OjhaSupratik KarJerzy Leszczynski Comprehensive review 02 September 2020 Pages: 625 - 659